Daily Papers

An established way to improve the transferability of black-box evasion attacks is to craft the adversarial examples on an ensemble-based surrogate to increase diversity. We argue that transferability is fundamentally related to uncertainty. Based on a state-of-the-art Bayesian Deep Learning technique, we propose a new method to efficiently build a surrogate by sampling approximately from the posterior distribution of neural network weights, which represents the belief about the value of each parameter. Our extensive experiments on ImageNet, CIFAR-10 and MNIST show that our approach improves the success rates of four state-of-the-art attacks significantly (up to 83.2 percentage points), in both intra-architecture and inter-architecture transferability. On ImageNet, our approach can reach 94% of success rate while reducing training computations from 11.6 to 2.4 exaflops, compared to an ensemble of independently trained DNNs. Our vanilla surrogate achieves 87.5% of the time higher transferability than three test-time techniques designed for this purpose. Our work demonstrates that the way to train a surrogate has been overlooked, although it is an important element of transfer-based attacks. We are, therefore, the first to review the effectiveness of several training methods in increasing transferability. We provide new directions to better understand the transferability phenomenon and offer a simple but strong baseline for future work.

The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.

We introduce ensembles within score-based sampling methods to develop gradient-free approximate sampling techniques that leverage the collective dynamics of particle ensembles to compute approximate reverse diffusion drifts. We introduce the underlying methodology, emphasizing its relationship with generative diffusion models and the previously introduced F\"ollmer sampler. We demonstrate the efficacy of ensemble strategies through various examples, ranging from low- to medium-dimensionality sampling problems, including multi-modal and highly non-Gaussian probability distributions, and provide comparisons to traditional methods like NUTS. Our findings highlight the potential of ensemble strategies for modeling complex probability distributions in situations where gradients are unavailable. Finally, we showcase its application in the context of Bayesian inversion problems within the geophysical sciences.

Deep neural networks are powerful predictors for a variety of tasks. However, they do not capture uncertainty directly. Using neural network ensembles to quantify uncertainty is competitive with approaches based on Bayesian neural networks while benefiting from better computational scalability. However, building ensembles of neural networks is a challenging task because, in addition to choosing the right neural architecture or hyperparameters for each member of the ensemble, there is an added cost of training each model. We propose AutoDEUQ, an automated approach for generating an ensemble of deep neural networks. Our approach leverages joint neural architecture and hyperparameter search to generate ensembles. We use the law of total variance to decompose the predictive variance of deep ensembles into aleatoric (data) and epistemic (model) uncertainties. We show that AutoDEUQ outperforms probabilistic backpropagation, Monte Carlo dropout, deep ensemble, distribution-free ensembles, and hyper ensemble methods on a number of regression benchmarks.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

Current neural architecture search (NAS) strategies focus only on finding a single, good, architecture. They offer little insight into why a specific network is performing well, or how we should modify the architecture if we want further improvements. We propose a Bayesian optimisation (BO) approach for NAS that combines the Weisfeiler-Lehman graph kernel with a Gaussian process surrogate. Our method optimises the architecture in a highly data-efficient manner: it is capable of capturing the topological structures of the architectures and is scalable to large graphs, thus making the high-dimensional and graph-like search spaces amenable to BO. More importantly, our method affords interpretability by discovering useful network features and their corresponding impact on the network performance. Indeed, we demonstrate empirically that our surrogate model is capable of identifying useful motifs which can guide the generation of new architectures. We finally show that our method outperforms existing NAS approaches to achieve the state of the art on both closed- and open-domain search spaces.

Despite remarkable progress achieved, most neural architecture search (NAS) methods focus on searching for one single accurate and robust architecture. To further build models with better generalization capability and performance, model ensemble is usually adopted and performs better than stand-alone models. Inspired by the merits of model ensemble, we propose to search for multiple diverse models simultaneously as an alternative way to find powerful models. Searching for ensembles is non-trivial and has two key challenges: enlarged search space and potentially more complexity for the searched model. In this paper, we propose a one-shot neural ensemble architecture search (NEAS) solution that addresses the two challenges. For the first challenge, we introduce a novel diversity-based metric to guide search space shrinking, considering both the potentiality and diversity of candidate operators. For the second challenge, we enable a new search dimension to learn layer sharing among different models for efficiency purposes. The experiments on ImageNet clearly demonstrate that our solution can improve the supernet's capacity of ranking ensemble architectures, and further lead to better search results. The discovered architectures achieve superior performance compared with state-of-the-arts such as MobileNetV3 and EfficientNet families under aligned settings. Moreover, we evaluate the generalization ability and robustness of our searched architecture on the COCO detection benchmark and achieve a 3.1% improvement on AP compared with MobileNetV3. Codes and models are available at https://github.com/researchmm/NEAS.

It is impossible today to pretend that the practice of machine learning is compatible with the idea that training and testing data follow the same distribution. Several authors have recently used ensemble techniques to show how scenarios involving multiple data distributions are best served by representations that are both richer than those obtained by regularizing for the best in-distribution performance, and richer than those obtained under the influence of the implicit sparsity bias of common stochastic gradient procedures. This contribution investigates the use of very high dropout rates instead of ensembles to obtain such rich representations. Although training a deep network from scratch using such dropout rates is virtually impossible, fine-tuning a large pre-trained model under such conditions is not only possible but also achieves out-of-distribution performances that exceed those of both ensembles and weight averaging methods such as model soups. This result has practical significance because the importance of the fine-tuning scenario has considerably grown in recent years. This result also provides interesting insights on the nature of rich representations and on the intrinsically linear nature of fine-tuning a large network using a comparatively small dataset.

Automated machine learning (AutoML) systems commonly ensemble models post hoc to improve predictive performance, typically via greedy ensemble selection (GES). However, we believe that GES may not always be optimal, as it performs a simple deterministic greedy search. In this work, we introduce two novel population-based ensemble selection methods, QO-ES and QDO-ES, and compare them to GES. While QO-ES optimises solely for predictive performance, QDO-ES also considers the diversity of ensembles within the population, maintaining a diverse set of well-performing ensembles during optimisation based on ideas of quality diversity optimisation. The methods are evaluated using 71 classification datasets from the AutoML benchmark, demonstrating that QO-ES and QDO-ES often outrank GES, albeit only statistically significant on validation data. Our results further suggest that diversity can be beneficial for post hoc ensembling but also increases the risk of overfitting.

Ensembles of independently trained neural networks are a state-of-the-art approach to estimate predictive uncertainty in Deep Learning, and can be interpreted as an approximation of the posterior distribution via a mixture of delta functions. The training of ensembles relies on non-convexity of the loss landscape and random initialization of their individual members, making the resulting posterior approximation uncontrolled. This paper proposes a novel and principled method to tackle this limitation, minimizing an f-divergence between the true posterior and a kernel density estimator (KDE) in a function space. We analyze this objective from a combinatorial point of view, and show that it is submodular with respect to mixture components for any f. Subsequently, we consider the problem of greedy ensemble construction. From the marginal gain on the negative f-divergence, which quantifies an improvement in posterior approximation yielded by adding a new component into the KDE, we derive a novel diversity term for ensemble methods. The performance of our approach is demonstrated on computer vision out-of-distribution detection benchmarks in a range of architectures trained on multiple datasets. The source code of our method is made publicly available at https://github.com/Oulu-IMEDS/greedy_ensembles_training.

Deep Ensembles (DE) are a prominent approach for achieving excellent performance on key metrics such as accuracy, calibration, uncertainty estimation, and out-of-distribution detection. However, hardware limitations of real-world systems constrain to smaller ensembles and lower-capacity networks, significantly deteriorating their performance and properties. We introduce Packed-Ensembles (PE), a strategy to design and train lightweight structured ensembles by carefully modulating the dimension of their encoding space. We leverage grouped convolutions to parallelize the ensemble into a single shared backbone and forward pass to improve training and inference speeds. PE is designed to operate within the memory limits of a standard neural network. Our extensive research indicates that PE accurately preserves the properties of DE, such as diversity, and performs equally well in terms of accuracy, calibration, out-of-distribution detection, and robustness to distribution shift. We make our code available at https://github.com/ENSTA-U2IS/torch-uncertainty.

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and proposes a novel framework for differentiable model selection integrating machine learning and combinatorial optimization. The framework is tailored for ensemble learning, a strategy that combines the outputs of individually pre-trained models, and learns to select appropriate ensemble members for a particular input sample by transforming the ensemble learning task into a differentiable selection program trained end-to-end within the ensemble learning model. Tested on various tasks, the proposed framework demonstrates its versatility and effectiveness, outperforming conventional and advanced consensus rules across a variety of settings and learning tasks.

We propose a deep-learning system -- for the SQuAD2.0 task -- that finds, or indicates the lack of, a correct answer to a question in a context paragraph. Our goal is to learn an ensemble of heterogeneous SQuAD2.0 models that, when blended properly, outperforms the best model in the ensemble per se. We created a stacking ensemble that combines top-N predictions from two models, based on ALBERT and RoBERTa, into a multiclass classification task to pick the best answer out of their predictions. We explored various ensemble configurations, input representations, and model architectures. For evaluation, we examined test-set EM and F1 scores; our best-performing ensemble incorporated a CNN-based meta-model and scored 87.117 and 90.306, respectively -- a relative improvement of 0.55% for EM and 0.61% for F1 scores, compared to the baseline performance of the best model in the ensemble, an ALBERT-based model, at 86.644 for EM and 89.760 for F1.

Continual learning with an increasing number of classes is a challenging task. The difficulty rises when each example is presented exactly once, which requires the model to learn online. Recent methods with classic parameter optimization procedures have been shown to struggle in such setups or have limitations like non-differentiable components or memory buffers. For this reason, we present the fully differentiable ensemble method that allows us to efficiently train an ensemble of neural networks in the end-to-end regime. The proposed technique achieves SOTA results without a memory buffer and clearly outperforms the reference methods. The conducted experiments have also shown a significant increase in the performance for small ensembles, which demonstrates the capability of obtaining relatively high classification accuracy with a reduced number of classifiers.

Empirical risk minimization (ERM) with a computationally feasible surrogate loss is a widely accepted approach for classification. Notably, the convexity and calibration (CC) properties of a loss function ensure consistency of ERM in maximizing accuracy, thereby offering a wide range of options for surrogate losses. In this article, we propose a novel ensemble method, namely EnsLoss, which extends the ensemble learning concept to combine loss functions within the ERM framework. A key feature of our method is the consideration on preserving the "legitimacy" of the combined losses, i.e., ensuring the CC properties. Specifically, we first transform the CC conditions of losses into loss-derivatives, thereby bypassing the need for explicit loss functions and directly generating calibrated loss-derivatives. Therefore, inspired by Dropout, EnsLoss enables loss ensembles through one training process with doubly stochastic gradient descent (i.e., random batch samples and random calibrated loss-derivatives). We theoretically establish the statistical consistency of our approach and provide insights into its benefits. The numerical effectiveness of EnsLoss compared to fixed loss methods is demonstrated through experiments on a broad range of 14 OpenML tabular datasets and 46 image datasets with various deep learning architectures. Python repository and source code are available on GitHub at https://github.com/statmlben/ensloss.

A very simple way to improve the performance of almost any machine learning algorithm is to train many different models on the same data and then to average their predictions. Unfortunately, making predictions using a whole ensemble of models is cumbersome and may be too computationally expensive to allow deployment to a large number of users, especially if the individual models are large neural nets. Caruana and his collaborators have shown that it is possible to compress the knowledge in an ensemble into a single model which is much easier to deploy and we develop this approach further using a different compression technique. We achieve some surprising results on MNIST and we show that we can significantly improve the acoustic model of a heavily used commercial system by distilling the knowledge in an ensemble of models into a single model. We also introduce a new type of ensemble composed of one or more full models and many specialist models which learn to distinguish fine-grained classes that the full models confuse. Unlike a mixture of experts, these specialist models can be trained rapidly and in parallel.

Generating synthetic data through generative models is gaining interest in the ML community and beyond, promising a future where datasets can be tailored to individual needs. Unfortunately, synthetic data is usually not perfect, resulting in potential errors in downstream tasks. In this work we explore how the generative process affects the downstream ML task. We show that the naive synthetic data approach -- using synthetic data as if it is real -- leads to downstream models and analyses that do not generalize well to real data. As a first step towards better ML in the synthetic data regime, we introduce Deep Generative Ensemble (DGE) -- a framework inspired by Deep Ensembles that aims to implicitly approximate the posterior distribution over the generative process model parameters. DGE improves downstream model training, evaluation, and uncertainty quantification, vastly outperforming the naive approach on average. The largest improvements are achieved for minority classes and low-density regions of the original data, for which the generative uncertainty is largest.

We study the problem of classification with a reject option for a fixed predictor, applicable in natural language processing. We introduce a new problem formulation for this scenario, and an algorithm minimizing a new surrogate loss function. We provide a complete theoretical analysis of the surrogate loss function with a strong H-consistency guarantee. For evaluation, we choose the decontextualization task, and provide a manually-labelled dataset of 2mathord,000 examples. Our algorithm significantly outperforms the baselines considered, with a sim!!25% improvement in coverage when halving the error rate, which is only sim!! 3 % away from the theoretical limit.

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models to get a better and more robust model. However, existing automated machine learning tends to be simplistic in handling the model ensemble, where the ensemble strategy is fixed, such as stacked generalization. There have been many techniques on different ensemble methods, especially ensemble selection, and the fixed ensemble strategy limits the upper limit of the model's performance. In this article, we present a novel framework for automated machine learning. Our framework incorporates advances in dynamic ensemble selection, and to our best knowledge, our approach is the first in the field of AutoML to search and optimize ensemble strategies. In the comparison experiments, our method outperforms the state-of-the-art automated machine learning frameworks with the same CPU time in 42 classification datasets from the OpenML platform. Ablation experiments on our framework validate the effectiveness of our proposed method.

Recent years have seen a surge in deep learning approaches to accelerate numerical solvers, which provide faithful but computationally intensive simulations of the physical world. These deep surrogates are generally trained in a supervised manner from limited amounts of data slowly generated by the same solver they intend to accelerate. We propose an open-source framework that enables the online training of these models from a large ensemble run of simulations. It leverages multiple levels of parallelism to generate rich datasets. The framework avoids I/O bottlenecks and storage issues by directly streaming the generated data. A training reservoir mitigates the inherent bias of streaming while maximizing GPU throughput. Experiment on training a fully connected network as a surrogate for the heat equation shows the proposed approach enables training on 8TB of data in 2 hours with an accuracy improved by 47% and a batch throughput multiplied by 13 compared to a traditional offline procedure.

Finetuned LLMs often exhibit poor uncertainty quantification, manifesting as overconfidence, poor calibration, and unreliable prediction results on test data or out-of-distribution samples. One approach commonly used in vision for alleviating this issue is a deep ensemble, which constructs an ensemble by training the same model multiple times using different random initializations. However, there is a huge challenge to ensembling LLMs: the most effective LLMs are very, very large. Keeping a single LLM in memory is already challenging enough: keeping an ensemble of e.g. 5 LLMs in memory is impossible in many settings. To address these issues, we propose an ensemble approach using Low-Rank Adapters (LoRA), a parameter-efficient fine-tuning technique. Critically, these low-rank adapters represent a very small number of parameters, orders of magnitude less than the underlying pre-trained model. Thus, it is possible to construct large ensembles of LoRA adapters with almost the same computational overhead as using the original model. We find that LoRA ensembles, applied on its own or on top of pre-existing regularization techniques, gives consistent improvements in predictive accuracy and uncertainty quantification.

Deep Ensembles (DEs) demonstrate improved accuracy, calibration and robustness to perturbations over single neural networks partly due to their functional diversity. Particle-based variational inference (ParVI) methods enhance diversity by formalizing a repulsion term based on a network similarity kernel. However, weight-space repulsion is inefficient due to over-parameterization, while direct function-space repulsion has been found to produce little improvement over DEs. To sidestep these difficulties, we propose First-order Repulsive Deep Ensemble (FoRDE), an ensemble learning method based on ParVI, which performs repulsion in the space of first-order input gradients. As input gradients uniquely characterize a function up to translation and are much smaller in dimension than the weights, this method guarantees that ensemble members are functionally different. Intuitively, diversifying the input gradients encourages each network to learn different features, which is expected to improve the robustness of an ensemble. Experiments on image classification datasets and transfer learning tasks show that FoRDE significantly outperforms the gold-standard DEs and other ensemble methods in accuracy and calibration under covariate shift due to input perturbations.

Deep Ensembles are a simple, reliable, and effective method of improving both the predictive performance and uncertainty estimates of deep learning approaches. However, they are widely criticised as being computationally expensive, due to the need to deploy multiple independent models. Recent work has challenged this view, showing that for predictive accuracy, ensembles can be more computationally efficient (at inference) than scaling single models within an architecture family. This is achieved by cascading ensemble members via an early-exit approach. In this work, we investigate extending these efficiency gains to tasks related to uncertainty estimation. As many such tasks, e.g. selective classification, are binary classification, our key novel insight is to only pass samples within a window close to the binary decision boundary to later cascade stages. Experiments on ImageNet-scale data across a number of network architectures and uncertainty tasks show that the proposed window-based early-exit approach is able to achieve a superior uncertainty-computation trade-off compared to scaling single models. For example, a cascaded EfficientNet-B2 ensemble is able to achieve similar coverage at 5% risk as a single EfficientNet-B4 with <30% the number of MACs. We also find that cascades/ensembles give more reliable improvements on OOD data vs scaling models up. Code for this work is available at: https://github.com/Guoxoug/window-early-exit.

This paper addresses the difficult problem of finding an optimal neural architecture design for a given image classification task. We propose a method that aggregates two main results of the previous state-of-the-art in neural architecture search. These are, appealing to the strong sampling efficiency of a search scheme based on sequential model-based optimization (SMBO), and increasing training efficiency by sharing weights among sampled architectures. Sequential search has previously demonstrated its capabilities to find state-of-the-art neural architectures for image classification. However, its computational cost remains high, even unreachable under modest computational settings. Affording SMBO with weight-sharing alleviates this problem. On the other hand, progressive search with SMBO is inherently greedy, as it leverages a learned surrogate function to predict the validation error of neural architectures. This prediction is directly used to rank the sampled neural architectures. We propose to attenuate the greediness of the original SMBO method by relaxing the role of the surrogate function so it predicts architecture sampling probability instead. We demonstrate with experiments on the CIFAR-10 dataset that our method, denominated Efficient progressive neural architecture search (EPNAS), leads to increased search efficiency, while retaining competitiveness of found architectures.

We propose transferability from Large Geometric Vicinity (LGV), a new technique to increase the transferability of black-box adversarial attacks. LGV starts from a pretrained surrogate model and collects multiple weight sets from a few additional training epochs with a constant and high learning rate. LGV exploits two geometric properties that we relate to transferability. First, models that belong to a wider weight optimum are better surrogates. Second, we identify a subspace able to generate an effective surrogate ensemble among this wider optimum. Through extensive experiments, we show that LGV alone outperforms all (combinations of) four established test-time transformations by 1.8 to 59.9 percentage points. Our findings shed new light on the importance of the geometry of the weight space to explain the transferability of adversarial examples.

Deep ensembles (DE) have been successful in improving model performance by learning diverse members via the stochasticity of random initialization. While recent works have attempted to promote further diversity in DE via hyperparameters or regularizing loss functions, these methods primarily still rely on a stochastic approach to explore the hypothesis space. In this work, we present Multi-Symmetry Ensembles (MSE), a framework for constructing diverse ensembles by capturing the multiplicity of hypotheses along symmetry axes, which explore the hypothesis space beyond stochastic perturbations of model weights and hyperparameters. We leverage recent advances in contrastive representation learning to create models that separately capture opposing hypotheses of invariant and equivariant functional classes and present a simple ensembling approach to efficiently combine appropriate hypotheses for a given task. We show that MSE effectively captures the multiplicity of conflicting hypotheses that is often required in large, diverse datasets like ImageNet. As a result of their inherent diversity, MSE improves classification performance, uncertainty quantification, and generalization across a series of transfer tasks.

Numerous crucial tasks in real-world decision-making rely on machine learning algorithms with calibrated uncertainty estimates. However, modern methods often yield overconfident and uncalibrated predictions. Various approaches involve training an ensemble of separate models to quantify the uncertainty related to the model itself, known as epistemic uncertainty. In an explicit implementation, the ensemble approach has high computational cost and high memory requirements. This particular challenge is evident in state-of-the-art neural networks such as transformers, where even a single network is already demanding in terms of compute and memory. Consequently, efforts are made to emulate the ensemble model without actually instantiating separate ensemble members, referred to as implicit ensembling. We introduce LoRA-Ensemble, a parameter-efficient deep ensemble method for self-attention networks, which is based on Low-Rank Adaptation (LoRA). Initially developed for efficient LLM fine-tuning, we extend LoRA to an implicit ensembling approach. By employing a single pre-trained self-attention network with weights shared across all members, we train member-specific low-rank matrices for the attention projections. Our method exhibits superior calibration compared to explicit ensembles and achieves similar or better accuracy across various prediction tasks and datasets.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

Parameter-efficient fine-tuning methods, represented by LoRA, play an essential role in adapting large-scale pre-trained models to downstream tasks. However, fine-tuning LoRA-series models also faces the risk of overfitting on the training dataset, and yet there's still a lack of theoretical guidance and practical mechanism to control overfitting on LoRA-based PEFT methods. In this paper, we propose a LoRA Dropout mechanism for the LoRA-based methods by introducing random noises to the learnable low-rank matrices and increasing parameter sparsity. We then demonstrate the theoretical mechanism of our LoRA Dropout mechanism from the perspective of sparsity regularization by providing a generalization error bound under this framework. Theoretical results show that appropriate sparsity would help tighten the gap between empirical and generalization risks and thereby control overfitting. Furthermore, based on the LoRA Dropout framework, we introduce a test-time ensemble strategy and provide theoretical evidence demonstrating that the ensemble method can further compress the error bound, and lead to better performance during inference time. Extensive experiments on various NLP tasks provide practical validations of the effectiveness of our LoRA Dropout framework in improving model accuracy and calibration.

It is of great significance to estimate the performance of a given model architecture without training in the application of Neural Architecture Search (NAS) as it may take a lot of time to evaluate the performance of an architecture. In this paper, a novel NAS framework called GP-NAS-ensemble is proposed to predict the performance of a neural network architecture with a small training dataset. We make several improvements on the GP-NAS model to make it share the advantage of ensemble learning methods. Our method ranks second in the CVPR2022 second lightweight NAS challenge performance prediction track.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

Deep ensemble is a simple yet powerful way to improve the performance of deep neural networks. Under this motivation, recent works on mode connectivity have shown that parameters of ensembles are connected by low-loss subspaces, and one can efficiently collect ensemble parameters in those subspaces. While this provides a way to efficiently train ensembles, for inference, multiple forward passes should still be executed using all the ensemble parameters, which often becomes a serious bottleneck for real-world deployment. In this work, we propose a novel framework to reduce such costs. Given a low-loss subspace connecting two modes of a neural network, we build an additional neural network that predicts the output of the original neural network evaluated at a certain point in the low-loss subspace. The additional neural network, which we call a "bridge", is a lightweight network that takes minimal features from the original network and predicts outputs for the low-loss subspace without forward passes through the original network. We empirically demonstrate that we can indeed train such bridge networks and significantly reduce inference costs with the help of bridge networks.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

Biophysical modeling, particularly involving partial differential equations (PDEs), offers significant potential for tailoring disease treatment protocols to individual patients. However, the inverse problem-solving aspect of these models presents a substantial challenge, either due to the high computational requirements of model-based approaches or the limited robustness of deep learning (DL) methods. We propose a novel framework that leverages the unique strengths of both approaches in a synergistic manner. Our method incorporates a DL ensemble for initial parameter estimation, facilitating efficient downstream evolutionary sampling initialized with this DL-based prior. We showcase the effectiveness of integrating a rapid deep-learning algorithm with a high-precision evolution strategy in estimating brain tumor cell concentrations from magnetic resonance images. The DL-Prior plays a pivotal role, significantly constraining the effective sampling-parameter space. This reduction results in a fivefold convergence acceleration and a Dice-score of 95%

Given a sample of size N, it is often useful to select a subsample of smaller size n<N to be used for statistical estimation or learning. Such a data selection step is useful to reduce the requirements of data labeling and the computational complexity of learning. We assume to be given N unlabeled samples {{boldsymbol x}_i}_{ile N}, and to be given access to a `surrogate model' that can predict labels y_i better than random guessing. Our goal is to select a subset of the samples, to be denoted by {{boldsymbol x}_i}_{iin G}, of size |G|=n<N. We then acquire labels for this set and we use them to train a model via regularized empirical risk minimization. By using a mixture of numerical experiments on real and synthetic data, and mathematical derivations under low- and high- dimensional asymptotics, we show that: (i)~Data selection can be very effective, in particular beating training on the full sample in some cases; (ii)~Certain popular choices in data selection methods (e.g. unbiased reweighted subsampling, or influence function-based subsampling) can be substantially suboptimal.

Resided at the intersection of multi-fidelity optimization (MFO) and Bayesian optimization (BO), MF BO has found a niche in solving expensive engineering design optimization problems, thanks to its advantages in incorporating physical and mathematical understandings of the problems, saving resources, addressing exploitation-exploration trade-off, considering uncertainty, and processing parallel computing. The increasing number of works dedicated to MF BO suggests the need for a comprehensive review of this advanced optimization technique. In this paper, we survey recent developments of two essential ingredients of MF BO: Gaussian process (GP) based MF surrogates and acquisition functions. We first categorize the existing MF modeling methods and MFO strategies to locate MF BO in a large family of surrogate-based optimization and MFO algorithms. We then exploit the common properties shared between the methods from each ingredient of MF BO to describe important GP-based MF surrogate models and review various acquisition functions. By doing so, we expect to provide a structured understanding of MF BO. Finally, we attempt to reveal important aspects that require further research for applications of MF BO in solving intricate yet important design optimization problems, including constrained optimization, high-dimensional optimization, optimization under uncertainty, and multi-objective optimization.

With the increasing computational costs associated with deep learning, automated hyperparameter optimization methods, strongly relying on black-box Bayesian optimization (BO), face limitations. Freeze-thaw BO offers a promising grey-box alternative, strategically allocating scarce resources incrementally to different configurations. However, the frequent surrogate model updates inherent to this approach pose challenges for existing methods, requiring retraining or fine-tuning their neural network surrogates online, introducing overhead, instability, and hyper-hyperparameters. In this work, we propose FT-PFN, a novel surrogate for Freeze-thaw style BO. FT-PFN is a prior-data fitted network (PFN) that leverages the transformers' in-context learning ability to efficiently and reliably do Bayesian learning curve extrapolation in a single forward pass. Our empirical analysis across three benchmark suites shows that the predictions made by FT-PFN are more accurate and 10-100 times faster than those of the deep Gaussian process and deep ensemble surrogates used in previous work. Furthermore, we show that, when combined with our novel acquisition mechanism (MFPI-random), the resulting in-context freeze-thaw BO method (ifBO), yields new state-of-the-art performance in the same three families of deep learning HPO benchmarks considered in prior work.

We propose an empirical measure of the approximate accuracy of feature importance estimates in deep neural networks. Our results across several large-scale image classification datasets show that many popular interpretability methods produce estimates of feature importance that are not better than a random designation of feature importance. Only certain ensemble based approaches---VarGrad and SmoothGrad-Squared---outperform such a random assignment of importance. The manner of ensembling remains critical, we show that some approaches do no better then the underlying method but carry a far higher computational burden.

A large-scale deep model pre-trained on massive labeled or unlabeled data transfers well to downstream tasks. Linear evaluation freezes parameters in the pre-trained model and trains a linear classifier separately, which is efficient and attractive for transfer. However, little work has investigated the classifier in linear evaluation except for the default logistic regression. Inspired by the statistical efficiency of naive Bayes, the paper revisits the classical topic on discriminative vs. generative classifiers. Theoretically, the paper considers the surrogate loss instead of the zero-one loss in analyses and generalizes the classical results from binary cases to multiclass ones. We show that, under mild assumptions, multiclass naive Bayes requires O(log n) samples to approach its asymptotic error while the corresponding multiclass logistic regression requires O(n) samples, where n is the feature dimension. To establish it, we present a multiclass H-consistency bound framework and an explicit bound for logistic loss, which are of independent interests. Simulation results on a mixture of Gaussian validate our theoretical findings. Experiments on various pre-trained deep vision models show that naive Bayes consistently converges faster as the number of data increases. Besides, naive Bayes shows promise in few-shot cases and we observe the "two regimes" phenomenon in pre-trained supervised models. Our code is available at https://github.com/ML-GSAI/Revisiting-Dis-vs-Gen-Classifiers.

Diffusion-weighted MRI (DWI) is essential for stroke diagnosis, treatment decisions, and prognosis. However, image and disease variability hinder the development of generalizable AI algorithms with clinical value. We address this gap by presenting a novel ensemble algorithm derived from the 2022 Ischemic Stroke Lesion Segmentation (ISLES) challenge. ISLES'22 provided 400 patient scans with ischemic stroke from various medical centers, facilitating the development of a wide range of cutting-edge segmentation algorithms by the research community. Through collaboration with leading teams, we combined top-performing algorithms into an ensemble model that overcomes the limitations of individual solutions. Our ensemble model achieved superior ischemic lesion detection and segmentation accuracy on our internal test set compared to individual algorithms. This accuracy generalized well across diverse image and disease variables. Furthermore, the model excelled in extracting clinical biomarkers. Notably, in a Turing-like test, neuroradiologists consistently preferred the algorithm's segmentations over manual expert efforts, highlighting increased comprehensiveness and precision. Validation using a real-world external dataset (N=1686) confirmed the model's generalizability. The algorithm's outputs also demonstrated strong correlations with clinical scores (admission NIHSS and 90-day mRS) on par with or exceeding expert-derived results, underlining its clinical relevance. This study offers two key findings. First, we present an ensemble algorithm (https://github.com/Tabrisrei/ISLES22_Ensemble) that detects and segments ischemic stroke lesions on DWI across diverse scenarios on par with expert (neuro)radiologists. Second, we show the potential for biomedical challenge outputs to extend beyond the challenge's initial objectives, demonstrating their real-world clinical applicability.

Ensembling neural networks is an effective way to increase accuracy, and can often match the performance of individual larger models. This observation poses a natural question: given the choice between a deep ensemble and a single neural network with similar accuracy, is one preferable over the other? Recent work suggests that deep ensembles may offer distinct benefits beyond predictive power: namely, uncertainty quantification and robustness to dataset shift. In this work, we demonstrate limitations to these purported benefits, and show that a single (but larger) neural network can replicate these qualities. First, we show that ensemble diversity, by any metric, does not meaningfully contribute to an ensemble's uncertainty quantification on out-of-distribution (OOD) data, but is instead highly correlated with the relative improvement of a single larger model. Second, we show that the OOD performance afforded by ensembles is strongly determined by their in-distribution (InD) performance, and -- in this sense -- is not indicative of any "effective robustness". While deep ensembles are a practical way to achieve improvements to predictive power, uncertainty quantification, and robustness, our results show that these improvements can be replicated by a (larger) single model.

Robust point cloud classification is crucial for real-world applications, as consumer-type 3D sensors often yield partial and noisy data, degraded by various artifacts. In this work we propose a general ensemble framework, based on partial point cloud sampling. Each ensemble member is exposed to only partial input data. Three sampling strategies are used jointly, two local ones, based on patches and curves, and a global one of random sampling. We demonstrate the robustness of our method to various local and global degradations. We show that our framework significantly improves the robustness of top classification netowrks by a large margin. Our experimental setting uses the recently introduced ModelNet-C database by Ren et al.[24], where we reach SOTA both on unaugmented and on augmented data. Our unaugmented mean Corruption Error (mCE) is 0.64 (current SOTA is 0.86) and 0.50 for augmented data (current SOTA is 0.57). We analyze and explain these remarkable results through diversity analysis. Our code is available at: https://github.com/yossilevii100/EPiC

Generalization to out-of-distribution (OOD) data is a critical challenge in machine learning. Ensemble-based methods, like weight space ensembles that interpolate model parameters, have been shown to achieve superior OOD performance. However, the underlying mechanism for their effectiveness remains unclear. In this study, we closely examine WiSE-FT, a popular weight space ensemble method that interpolates between a pre-trained and a fine-tuned model. We observe an unexpected phenomenon, in which WiSE-FT successfully corrects many cases where each individual model makes incorrect predictions, which contributes significantly to its OOD effectiveness. To gain further insights, we conduct theoretical analysis in a multi-class setting with a large number of spurious features. Our analysis predicts the above phenomenon and it further shows that ensemble-based models reduce prediction errors in the OOD settings by utilizing a more diverse set of spurious features. Contrary to the conventional wisdom that focuses on learning invariant features for better OOD performance, our findings suggest that incorporating a large number of diverse spurious features weakens their individual contributions, leading to improved overall OOD generalization performance. Empirically we demonstrate the effectiveness of utilizing diverse spurious features on a MultiColorMNIST dataset, and our experimental results are consistent with the theoretical analysis. Building upon the new theoretical insights into the efficacy of ensemble methods, we further identify an issue of WiSE-FT caused by the overconfidence of fine-tuned models in OOD situations. This overconfidence magnifies the fine-tuned model's incorrect prediction, leading to deteriorated OOD ensemble performance. To remedy this problem, we propose a novel method called BAlaNced averaGing (BANG), which significantly enhances the OOD performance of WiSE-FT.

Probabilistic forecasting is crucial to decision-making under uncertainty about future weather. The dominant approach is to use an ensemble of forecasts to represent and quantify uncertainty in operational numerical weather prediction. However, generating ensembles is computationally costly. In this paper, we propose to generate ensemble forecasts at scale by leveraging recent advances in generative artificial intelligence. Our approach learns a data-driven probabilistic diffusion model from the 5-member ensemble GEFS reforecast dataset. The model can then be sampled efficiently to produce realistic weather forecasts, conditioned on a few members of the operational GEFS forecasting system. The generated ensembles have similar predictive skill as the full GEFS 31-member ensemble, evaluated against ERA5 reanalysis, and emulate well the statistics of large physics-based ensembles. We also apply the same methodology to developing a diffusion model for generative post-processing: the model directly learns to correct biases present in the emulated forecasting system by leveraging reanalysis data as labels during training. Ensembles from this generative post-processing model show greater reliability and accuracy, particularly in extreme event classification. In general, they are more reliable and forecast the probability of extreme weather more accurately than the GEFS operational ensemble. Our models achieve these results at less than 1/10th of the computational cost incurred by the operational GEFS system.

The existence of a plethora of language models makes the problem of selecting the best one for a custom task challenging. Most state-of-the-art methods leverage transformer-based models (e.g., BERT) or their variants. Training such models and exploring their hyperparameter space, however, is computationally expensive. Prior work proposes several neural architecture search (NAS) methods that employ performance predictors (e.g., surrogate models) to address this issue; however, analysis has been limited to homogeneous models that use fixed dimensionality throughout the network. This leads to sub-optimal architectures. To address this limitation, we propose a suite of heterogeneous and flexible models, namely FlexiBERT, that have varied encoder layers with a diverse set of possible operations and different hidden dimensions. For better-posed surrogate modeling in this expanded design space, we propose a new graph-similarity-based embedding scheme. We also propose a novel NAS policy, called BOSHNAS, that leverages this new scheme, Bayesian modeling, and second-order optimization, to quickly train and use a neural surrogate model to converge to the optimal architecture. A comprehensive set of experiments shows that the proposed policy, when applied to the FlexiBERT design space, pushes the performance frontier upwards compared to traditional models. FlexiBERT-Mini, one of our proposed models, has 3% fewer parameters than BERT-Mini and achieves 8.9% higher GLUE score. A FlexiBERT model with equivalent performance as the best homogeneous model achieves 2.6x smaller size. FlexiBERT-Large, another proposed model, achieves state-of-the-art results, outperforming the baseline models by at least 5.7% on the GLUE benchmark.

Neural surrogates for partial differential equations (PDEs) have become popular due to their potential to quickly simulate physics. With a few exceptions, neural surrogates generally treat the forward evolution of time-dependent PDEs as a black box by directly predicting the next state. While this is a natural and easy framework for applying neural surrogates, it can be an over-simplified and rigid framework for predicting physics. In this work, we propose an alternative framework in which neural solvers predict the temporal derivative and an ODE integrator forwards the solution in time, which has little overhead and is broadly applicable across model architectures and PDEs. We find that by simply changing the training target and introducing numerical integration during inference, neural surrogates can gain accuracy and stability. Predicting temporal derivatives also allows models to not be constrained to a specific temporal discretization, allowing for flexible time-stepping during inference or training on higher-resolution PDE data. Lastly, we investigate why this new framework can be beneficial and in what situations does it work well.

Optimization problems with nonlinear cost functions and combinatorial constraints appear in many real-world applications but remain challenging to solve efficiently compared to their linear counterparts. To bridge this gap, we propose SurCo that learns linear text{Sur}rogate costs which can be used in existing text{Co}mbinatorial solvers to output good solutions to the original nonlinear combinatorial optimization problem. The surrogate costs are learned end-to-end with nonlinear loss by differentiating through the linear surrogate solver, combining the flexibility of gradient-based methods with the structure of linear combinatorial optimization. We propose three SurCo variants: SurCo-zero for individual nonlinear problems, SurCo-prior for problem distributions, and SurCo-hybrid to combine both distribution and problem-specific information. We give theoretical intuition motivating SurCo, and evaluate it empirically. Experiments show that SurCo finds better solutions faster than state-of-the-art and domain expert approaches in real-world optimization problems such as embedding table sharding, inverse photonic design, and nonlinear route planning.

We study subsampling-based ridge ensembles in the proportional asymptotics regime, where the feature size grows proportionally with the sample size such that their ratio converges to a constant. By analyzing the squared prediction risk of ridge ensembles as a function of the explicit penalty lambda and the limiting subsample aspect ratio phi_s (the ratio of the feature size to the subsample size), we characterize contours in the (lambda, phi_s)-plane at any achievable risk. As a consequence, we prove that the risk of the optimal full ridgeless ensemble (fitted on all possible subsamples) matches that of the optimal ridge predictor. In addition, we prove strong uniform consistency of generalized cross-validation (GCV) over the subsample sizes for estimating the prediction risk of ridge ensembles. This allows for GCV-based tuning of full ridgeless ensembles without sample splitting and yields a predictor whose risk matches optimal ridge risk.

Neural networks are known to produce poor uncertainty estimations, and a variety of approaches have been proposed to remedy this issue. This includes deep ensemble, a simple and effective method that achieves state-of-the-art results for uncertainty-aware learning tasks. In this work, we explore a combinatorial generalization of deep ensemble called deep combinatorial aggregation (DCA). DCA creates multiple instances of network components and aggregates their combinations to produce diversified model proposals and predictions. DCA components can be defined at different levels of granularity. And we discovered that coarse-grain DCAs can outperform deep ensemble for uncertainty-aware learning both in terms of predictive performance and uncertainty estimation. For fine-grain DCAs, we discover that an average parameterization approach named deep combinatorial weight averaging (DCWA) can improve the baseline training. It is on par with stochastic weight averaging (SWA) but does not require any custom training schedule or adaptation of BatchNorm layers. Furthermore, we propose a consistency enforcing loss that helps the training of DCWA and modelwise DCA. We experiment on in-domain, distributional shift, and out-of-distribution image classification tasks, and empirically confirm the effectiveness of DCWA and DCA approaches.

We propose constrained causal Bayesian optimization (cCBO), an approach for finding interventions in a known causal graph that optimize a target variable under some constraints. cCBO first reduces the search space by exploiting the graph structure and, if available, an observational dataset; and then solves the restricted optimization problem by modelling target and constraint quantities using Gaussian processes and by sequentially selecting interventions via a constrained expected improvement acquisition function. We propose different surrogate models that enable to integrate observational and interventional data while capturing correlation among effects with increasing levels of sophistication. We evaluate cCBO on artificial and real-world causal graphs showing successful trade off between fast convergence and percentage of feasible interventions.

The ability of an architecture to realize permutations is quite fundamental. For example, Large Language Models need to be able to correctly copy (and perhaps rearrange) parts of the input prompt into the output. Classical universal approximation theorems guarantee the existence of parameter configurations that solve this task but offer no insights into whether gradient-based algorithms can find them. In this paper, we address this gap by focusing on two-layer fully connected feed-forward neural networks and the task of learning permutations on nonzero binary inputs. We show that in the infinite width Neural Tangent Kernel (NTK) regime, an ensemble of such networks independently trained with gradient descent on only the k standard basis vectors out of 2^k - 1 possible inputs successfully learns any fixed permutation of length k with arbitrarily high probability. By analyzing the exact training dynamics, we prove that the network's output converges to a Gaussian process whose mean captures the ground truth permutation via sign-based features. We then demonstrate how averaging these runs (an "ensemble" method) and applying a simple rounding step yields an arbitrarily accurate prediction on any possible input unseen during training. Notably, the number of models needed to achieve exact learning with high probability (which we refer to as ensemble complexity) exhibits a linearithmic dependence on the input size k for a single test input and a quadratic dependence when considering all test inputs simultaneously.

Diabetic foot ulcers are a common manifestation of lesions on the diabetic foot, a syndrome acquired as a long-term complication of diabetes mellitus. Accompanying neuropathy and vascular damage promote acquisition of pressure injuries and tissue death due to ischaemia. Affected areas are prone to infections, hindering the healing progress. The research at hand investigates an approach on classification of infection and ischaemia, conducted as part of the Diabetic Foot Ulcer Challenge (DFUC) 2021. Different models of the EfficientNet family are utilized in ensembles. An extension strategy for the training data is applied, involving pseudo-labeling for unlabeled images, and extensive generation of synthetic images via pix2pixHD to cope with severe class imbalances. The resulting extended training dataset features 8.68 times the size of the baseline and shows a real to synthetic image ratio of 1:3. Performances of models and ensembles trained on the baseline and extended training dataset are compared. Synthetic images featured a broad qualitative variety. Results show that models trained on the extended training dataset as well as their ensemble benefit from the large extension. F1-Scores for rare classes receive outstanding boosts, while those for common classes are either not harmed or boosted moderately. A critical discussion concretizes benefits and identifies limitations, suggesting improvements. The work concludes that classification performance of individual models as well as that of ensembles can be boosted utilizing synthetic images. Especially performance for rare classes benefits notably.

Machine learning based surrogate models offer researchers powerful tools for accelerating simulation-based workflows. However, as standard datasets in this space often cover small classes of physical behavior, it can be difficult to evaluate the efficacy of new approaches. To address this gap, we introduce the Well: a large-scale collection of datasets containing numerical simulations of a wide variety of spatiotemporal physical systems. The Well draws from domain experts and numerical software developers to provide 15TB of data across 16 datasets covering diverse domains such as biological systems, fluid dynamics, acoustic scattering, as well as magneto-hydrodynamic simulations of extra-galactic fluids or supernova explosions. These datasets can be used individually or as part of a broader benchmark suite. To facilitate usage of the Well, we provide a unified PyTorch interface for training and evaluating models. We demonstrate the function of this library by introducing example baselines that highlight the new challenges posed by the complex dynamics of the Well. The code and data is available at https://github.com/PolymathicAI/the_well.

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

The spatiotemporal resolution of Partial Differential Equations (PDEs) plays important roles in the mathematical description of the world's physical phenomena. In general, scientists and engineers solve PDEs numerically by the use of computationally demanding solvers. Recently, deep learning algorithms have emerged as a viable alternative for obtaining fast solutions for PDEs. Models are usually trained on synthetic data generated by solvers, stored on disk and read back for training. This paper advocates that relying on a traditional static dataset to train these models does not allow the full benefit of the solver to be used as a data generator. It proposes an open source online training framework for deep surrogate models. The framework implements several levels of parallelism focused on simultaneously generating numerical simulations and training deep neural networks. This approach suppresses the I/O and storage bottleneck associated with disk-loaded datasets, and opens the way to training on significantly larger datasets. Experiments compare the offline and online training of four surrogate models, including state-of-the-art architectures. Results indicate that exposing deep surrogate models to more dataset diversity, up to hundreds of GB, can increase model generalization capabilities. Fully connected neural networks, Fourier Neural Operator (FNO), and Message Passing PDE Solver prediction accuracy is improved by 68%, 16% and 7%, respectively.

When solving inverse problems, it is increasingly popular to use pre-trained diffusion models as plug-and-play priors. This framework can accommodate different forward models without re-training while preserving the generative capability of diffusion models. Despite their success in many imaging inverse problems, most existing methods rely on privileged information such as derivative, pseudo-inverse, or full knowledge about the forward model. This reliance poses a substantial limitation that restricts their use in a wide range of problems where such information is unavailable, such as in many scientific applications. To address this issue, we propose Ensemble Kalman Diffusion Guidance (EnKG) for diffusion models, a derivative-free approach that can solve inverse problems by only accessing forward model evaluations and a pre-trained diffusion model prior. We study the empirical effectiveness of our method across various inverse problems, including scientific settings such as inferring fluid flows and astronomical objects, which are highly non-linear inverse problems that often only permit black-box access to the forward model.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

As machine learning tasks continue to evolve, the trend has been to gather larger datasets and train increasingly larger models. While this has led to advancements in accuracy, it has also escalated computational costs to unsustainable levels. Addressing this, our work aims to strike a delicate balance between computational efficiency and model accuracy, a persisting challenge in the field. We introduce a novel method that employs core subset selection for reweighting, effectively optimizing both computational time and model performance. By focusing on a strategically selected coreset, our approach offers a robust representation, as it efficiently minimizes the influence of outliers. The re-calibrated weights are then mapped back to and propagated across the entire dataset. Our experimental results substantiate the effectiveness of this approach, underscoring its potential as a scalable and precise solution for model training.

Recent work has shown that models trained to the same objective, and which achieve similar measures of accuracy on consistent test data, may nonetheless behave very differently on individual predictions. This inconsistency is undesirable in high-stakes contexts, such as medical diagnosis and finance. We show that this inconsistent behavior extends beyond predictions to feature attributions, which may likewise have negative implications for the intelligibility of a model, and one's ability to find recourse for subjects. We then introduce selective ensembles to mitigate such inconsistencies by applying hypothesis testing to the predictions of a set of models trained using randomly-selected starting conditions; importantly, selective ensembles can abstain in cases where a consistent outcome cannot be achieved up to a specified confidence level. We prove that that prediction disagreement between selective ensembles is bounded, and empirically demonstrate that selective ensembles achieve consistent predictions and feature attributions while maintaining low abstention rates. On several benchmark datasets, selective ensembles reach zero inconsistently predicted points, with abstention rates as low 1.5%.

Surrogate models are necessary to optimize meaningful quantities in physical dynamics as their recursive numerical resolutions are often prohibitively expensive. It is mainly the case for fluid dynamics and the resolution of Navier-Stokes equations. However, despite the fast-growing field of data-driven models for physical systems, reference datasets representing real-world phenomena are lacking. In this work, we develop AirfRANS, a dataset for studying the two-dimensional incompressible steady-state Reynolds-Averaged Navier-Stokes equations over airfoils at a subsonic regime and for different angles of attacks. We also introduce metrics on the stress forces at the surface of geometries and visualization of boundary layers to assess the capabilities of models to accurately predict the meaningful information of the problem. Finally, we propose deep learning baselines on four machine learning tasks to study AirfRANS under different constraints for generalization considerations: big and scarce data regime, Reynolds number, and angle of attack extrapolation.

Despite their remarkable effectiveness and broad application, the drivers of success underlying ensembles of trees are still not fully understood. In this paper, we highlight how interpreting tree ensembles as adaptive and self-regularizing smoothers can provide new intuition and deeper insight to this topic. We use this perspective to show that, when studied as smoothers, randomized tree ensembles not only make predictions that are quantifiably more smooth than the predictions of the individual trees they consist of, but also further regulate their smoothness at test-time based on the dissimilarity between testing and training inputs. First, we use this insight to revisit, refine and reconcile two recent explanations of forest success by providing a new way of quantifying the conjectured behaviors of tree ensembles objectively by measuring the effective degree of smoothing they imply. Then, we move beyond existing explanations for the mechanisms by which tree ensembles improve upon individual trees and challenge the popular wisdom that the superior performance of forests should be understood as a consequence of variance reduction alone. We argue that the current high-level dichotomy into bias- and variance-reduction prevalent in statistics is insufficient to understand tree ensembles -- because the prevailing definition of bias does not capture differences in the expressivity of the hypothesis classes formed by trees and forests. Instead, we show that forests can improve upon trees by three distinct mechanisms that are usually implicitly entangled. In particular, we demonstrate that the smoothing effect of ensembling can reduce variance in predictions due to noise in outcome generation, reduce variability in the quality of the learned function given fixed input data and reduce potential bias in learnable functions by enriching the available hypothesis space.

Estimating the transferability of publicly available pretrained models to a target task has assumed an important place for transfer learning tasks in recent years. Existing efforts propose metrics that allow a user to choose one model from a pool of pre-trained models without having to fine-tune each model individually and identify one explicitly. With the growth in the number of available pre-trained models and the popularity of model ensembles, it also becomes essential to study the transferability of multiple-source models for a given target task. The few existing efforts study transferability in such multi-source ensemble settings using just the outputs of the classification layer and neglect possible domain or task mismatch. Moreover, they overlook the most important factor while selecting the source models, viz., the cohesiveness factor between them, which can impact the performance and confidence in the prediction of the ensemble. To address these gaps, we propose a novel Optimal tranSport-based suBmOdular tRaNsferability metric (OSBORN) to estimate the transferability of an ensemble of models to a downstream task. OSBORN collectively accounts for image domain difference, task difference, and cohesiveness of models in the ensemble to provide reliable estimates of transferability. We gauge the performance of OSBORN on both image classification and semantic segmentation tasks. Our setup includes 28 source datasets, 11 target datasets, 5 model architectures, and 2 pre-training methods. We benchmark our method against current state-of-the-art metrics MS-LEEP and E-LEEP, and outperform them consistently using the proposed approach.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

Many data have an underlying dependence on spatial location; it may be weather on the Earth, a simulation on a mesh, or a registered image. Yet this feature is rarely taken advantage of, and violates common assumptions made by many neural network layers, such as translation equivariance. Further, many works that do incorporate locality fail to capture fine-grained structure. To address this, we introduce the Spatial Mixture-of-Experts (SMoE) layer, a sparsely-gated layer that learns spatial structure in the input domain and routes experts at a fine-grained level to utilize it. We also develop new techniques to train SMoEs, including a self-supervised routing loss and damping expert errors. Finally, we show strong results for SMoEs on numerous tasks, and set new state-of-the-art results for medium-range weather prediction and post-processing ensemble weather forecasts.

Parameter-Efficient Fine-Tuning (PEFT) is increasingly recognized as an effective method in speech processing. However, the optimal approach and the placement of PEFT methods remain inconclusive. Our study conducts extensive experiments to compare different PEFT methods and their layer-wise placement adapting Differentiable Architecture Search (DARTS). We also explore the use of ensemble learning to leverage diverse PEFT strategies. The results reveal that DARTS does not outperform the baseline approach, which involves inserting the same PEFT method into all layers of a Self-Supervised Learning (SSL) model. In contrast, an ensemble learning approach, particularly one employing majority voting, demonstrates superior performance. Our statistical evidence indicates that different PEFT methods learn in varied ways. This variation might explain why the synergistic integration of various PEFT methods through ensemble learning can harness their unique learning capabilities more effectively compared to individual layer-wise optimization.

We investigate the problem of determining the predictive confidence (or, conversely, uncertainty) of a neural classifier through the lens of low-resource languages. By training models on sub-sampled datasets in three different languages, we assess the quality of estimates from a wide array of approaches and their dependence on the amount of available data. We find that while approaches based on pre-trained models and ensembles achieve the best results overall, the quality of uncertainty estimates can surprisingly suffer with more data. We also perform a qualitative analysis of uncertainties on sequences, discovering that a model's total uncertainty seems to be influenced to a large degree by its data uncertainty, not model uncertainty. All model implementations are open-sourced in a software package.

In computer-aided engineering design, the goal of a designer is to find an optimal design on a given requirement using the numerical simulator in loop with an optimization method. In this design optimization process, a good design optimization process is one that can reduce the time from inception to design. In this work, we take a class of design problem, that is computationally cheap to evaluate but has high dimensional design space. In such cases, traditional surrogate-based optimization does not offer any benefits. In this work, we propose an alternative way to use ML model to surrogate the design process that formulates the search problem as an inverse problem and can save time by finding the optimal design or at least a good initial seed design for optimization. By using this trained surrogate model with the traditional optimization method, we can get the best of both worlds. We call this as Surrogate Assisted Optimization (SAO)- a hybrid approach by mixing ML surrogate with the traditional optimization method. Empirical evaluations of propeller design problems show that a better efficient design can be found in fewer evaluations using SAO.

Among adversarial attacks against sequential recommender systems, model extraction attacks represent a method to attack sequential recommendation models without prior knowledge. Existing research has primarily concentrated on the adversary's execution of black-box attacks through data-free model extraction. However, a significant gap remains in the literature concerning the development of surrogate models by adversaries with access to few-shot raw data (10\% even less). That is, the challenge of how to construct a surrogate model with high functional similarity within the context of few-shot data scenarios remains an issue that requires resolution.This study addresses this gap by introducing a novel few-shot model extraction framework against sequential recommenders, which is designed to construct a superior surrogate model with the utilization of few-shot data. The proposed few-shot model extraction framework is comprised of two components: an autoregressive augmentation generation strategy and a bidirectional repair loss-facilitated model distillation procedure. Specifically, to generate synthetic data that closely approximate the distribution of raw data, autoregressive augmentation generation strategy integrates a probabilistic interaction sampler to extract inherent dependencies and a synthesis determinant signal module to characterize user behavioral patterns. Subsequently, bidirectional repair loss, which target the discrepancies between the recommendation lists, is designed as auxiliary loss to rectify erroneous predictions from surrogate models, transferring knowledge from the victim model to the surrogate model effectively. Experiments on three datasets show that the proposed few-shot model extraction framework yields superior surrogate models.

In this paper, we approach the problem of uncertainty quantification in deep learning through a predictive framework, which captures uncertainty in model parameters by specifying our assumptions about the predictive distribution of unseen future data. Under this view, we show that deep ensembling (Lakshminarayanan et al., 2017) is a fundamentally mis-specified model class, since it assumes that future data are supported on existing observations only -- a situation rarely encountered in practice. To address this limitation, we propose MixupMP, a method that constructs a more realistic predictive distribution using popular data augmentation techniques. MixupMP operates as a drop-in replacement for deep ensembles, where each ensemble member is trained on a random simulation from this predictive distribution. Grounded in the recently-proposed framework of Martingale posteriors (Fong et al., 2023), MixupMP returns samples from an implicitly defined Bayesian posterior. Our empirical analysis showcases that MixupMP achieves superior predictive performance and uncertainty quantification on various image classification datasets, when compared with existing Bayesian and non-Bayesian approaches.

Random forests and, more generally, (decision\nobreakdash-)tree ensembles are widely used methods for classification and regression. Recent algorithmic advances allow to compute decision trees that are optimal for various measures such as their size or depth. We are not aware of such research for tree ensembles and aim to contribute to this area. Mainly, we provide two novel algorithms and corresponding lower bounds. First, we are able to carry over and substantially improve on tractability results for decision trees, obtaining a (6delta D S)^S cdot poly-time algorithm, where S is the number of cuts in the tree ensemble, D the largest domain size, and delta is the largest number of features in which two examples differ. To achieve this, we introduce the witness-tree technique which also seems promising for practice. Second, we show that dynamic programming, which has been successful for decision trees, may also be viable for tree ensembles, providing an ell^n cdot poly-time algorithm, where ell is the number of trees and n the number of examples. Finally, we compare the number of cuts necessary to classify training data sets for decision trees and tree ensembles, showing that ensembles may need exponentially fewer cuts for increasing number of trees.

The lack of freely available standardized datasets represents an aggravating factor during the development and testing the performance of novel computational techniques in exposure assessment and dosimetry research. This hinders progress as researchers are required to generate numerical data (field, power and temperature distribution) anew using simulation software for each exposure scenario. Other than being time consuming, this approach is highly susceptible to errors that occur during the configuration of the electromagnetic model. To address this issue, in this paper, the limited available data on the incident power density and resultant maximum temperature rise on the skin surface considering various steady-state exposure scenarios at 10-90 GHz have been statistically modeled. The synthetic data have been sampled from the fitted statistical multivariate distribution with respect to predetermined dosimetric constraints. We thus present a comprehensive and open-source dataset compiled of the high-fidelity numerical data considering various exposures to a realistic source. Furthermore, different surrogate models for predicting maximum temperature rise on the skin surface were fitted based on the synthetic dataset. All surrogate models were tested on the originally available data where satisfactory predictive performance has been demonstrated. A simple technique of combining quadratic polynomial and tensor-product spline surrogates, each operating on its own cluster of data, has achieved the lowest mean absolute error of 0.058 {\deg}C. Therefore, overall experimental results indicate the validity of the proposed synthetic dataset.

Machine learning systems are often deployed in domains that entail data from multiple modalities, for example, phenotypic and genotypic characteristics describe patients in healthcare. Previous works have developed multimodal variational autoencoders (VAEs) that generate several modalities. We consider subjective data, where single datapoints from one modality (such as class labels) describe multiple datapoints from another modality (such as images). We theoretically and empirically demonstrate that multimodal VAEs with a mixture of experts posterior can struggle to capture variability in such surjective data.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

In this paper we introduce Feature Gradients, a gradient-based search algorithm for feature selection. Our approach extends a recent result on the estimation of learnability in the sublinear data regime by showing that the calculation can be performed iteratively (i.e., in mini-batches) and in linear time and space with respect to both the number of features D and the sample size N . This, along with a discrete-to-continuous relaxation of the search domain, allows for an efficient, gradient-based search algorithm among feature subsets for very large datasets. Crucially, our algorithm is capable of finding higher-order correlations between features and targets for both the N > D and N < D regimes, as opposed to approaches that do not consider such interactions and/or only consider one regime. We provide experimental demonstration of the algorithm in small and large sample-and feature-size settings.

We describe a novel attribution method which is grounded in Sensitivity Analysis and uses Sobol indices. Beyond modeling the individual contributions of image regions, Sobol indices provide an efficient way to capture higher-order interactions between image regions and their contributions to a neural network's prediction through the lens of variance. We describe an approach that makes the computation of these indices efficient for high-dimensional problems by using perturbation masks coupled with efficient estimators to handle the high dimensionality of images. Importantly, we show that the proposed method leads to favorable scores on standard benchmarks for vision (and language models) while drastically reducing the computing time compared to other black-box methods -- even surpassing the accuracy of state-of-the-art white-box methods which require access to internal representations. Our code is freely available: https://github.com/fel-thomas/Sobol-Attribution-Method

Existing methods for uncertainty quantification incur massive memory and compute overhead, often requiring multiple models/inferences. Hence they are impractical on ultra-low-power KB-sized TinyML devices. To reduce overhead, prior works have proposed the use of early-exit networks as ensembles to quantify uncertainty in a single forward-pass. However, they still have a prohibitive cost for tinyML. To address these challenges, we propose QUTE, a novel resource-efficient early-exit-assisted ensemble architecture optimized for tinyML models. QUTE adds additional output blocks at the final exit of the base network and distills the knowledge of early-exits into these blocks to create a diverse and lightweight ensemble architecture. Our results show that QUTE outperforms popular prior works, and improves the quality of uncertainty estimates by 6% with 3.1x lower model size on average compared to the most relevant prior work. Furthermore, we demonstrate that QUTE is also effective in detecting co-variate shifted and out-of-distribution inputs, and shows competitive performance relative to G-ODIN, a state-of-the-art generalized OOD detector.

In solving partial differential equations (PDEs), Fourier Neural Operators (FNOs) have exhibited notable effectiveness compared to Convolutional Neural Networks (CNNs). This paper presents clear empirical evidence through spectral analysis to elucidate the superiority of FNO over CNNs: FNO is significantly more capable of learning low-frequencies. This empirical evidence also unveils FNO's distinct low-frequency bias, which limits FNO's effectiveness in learning high-frequency information from PDE data. To tackle this challenge, we introduce SpecBoost, an ensemble learning framework that employs multiple FNOs to better capture high-frequency information. Specifically, a secondary FNO is utilized to learn the overlooked high-frequency information from the prediction residual of the initial FNO. Experiments demonstrate that SpecBoost noticeably enhances FNO's prediction accuracy on diverse PDE applications, achieving an up to 71% improvement.

We develop a novel method for carrying out model selection for Bayesian autoencoders (BAEs) by means of prior hyper-parameter optimization. Inspired by the common practice of type-II maximum likelihood optimization and its equivalence to Kullback-Leibler divergence minimization, we propose to optimize the distributional sliced-Wasserstein distance (DSWD) between the output of the autoencoder and the empirical data distribution. The advantages of this formulation are that we can estimate the DSWD based on samples and handle high-dimensional problems. We carry out posterior estimation of the BAE parameters via stochastic gradient Hamiltonian Monte Carlo and turn our BAE into a generative model by fitting a flexible Dirichlet mixture model in the latent space. Consequently, we obtain a powerful alternative to variational autoencoders, which are the preferred choice in modern applications of autoencoders for representation learning with uncertainty. We evaluate our approach qualitatively and quantitatively using a vast experimental campaign on a number of unsupervised learning tasks and show that, in small-data regimes where priors matter, our approach provides state-of-the-art results, outperforming multiple competitive baselines.

Spurious correlations in the data, where multiple cues are predictive of the target labels, often lead to a phenomenon known as simplicity bias, where a model relies on erroneous, easy-to-learn cues while ignoring reliable ones. In this work, we propose an ensemble diversification framework exploiting Diffusion Probabilistic Models (DPMs) for shortcut bias mitigation. We show that at particular training intervals, DPMs can generate images with novel feature combinations, even when trained on images displaying correlated input features. We leverage this crucial property to generate synthetic counterfactuals to increase model diversity via ensemble disagreement. We show that DPM-guided diversification is sufficient to remove dependence on primary shortcut cues, without a need for additional supervised signals. We further empirically quantify its efficacy on several diversification objectives, and finally show improved generalization and diversification performance on par with prior work that relies on auxiliary data collection.

Learning decompositions of expensive-to-evaluate black-box functions promises to scale Bayesian optimisation (BO) to high-dimensional problems. However, the success of these techniques depends on finding proper decompositions that accurately represent the black-box. While previous works learn those decompositions based on data, we investigate data-independent decomposition sampling rules in this paper. We find that data-driven learners of decompositions can be easily misled towards local decompositions that do not hold globally across the search space. Then, we formally show that a random tree-based decomposition sampler exhibits favourable theoretical guarantees that effectively trade off maximal information gain and functional mismatch between the actual black-box and its surrogate as provided by the decomposition. Those results motivate the development of the random decomposition upper-confidence bound algorithm (RDUCB) that is straightforward to implement - (almost) plug-and-play - and, surprisingly, yields significant empirical gains compared to the previous state-of-the-art on a comprehensive set of benchmarks. We also confirm the plug-and-play nature of our modelling component by integrating our method with HEBO, showing improved practical gains in the highest dimensional tasks from Bayesmark.

A number of methods have been proposed for causal effect estimation, yet few have demonstrated efficacy in handling data with complex structures, such as images. To fill this gap, we propose Causal Multi-task Deep Ensemble (CMDE), a novel framework that learns both shared and group-specific information from the study population. We provide proofs demonstrating equivalency of CDME to a multi-task Gaussian process (GP) with a coregionalization kernel a priori. Compared to multi-task GP, CMDE efficiently handles high-dimensional and multi-modal covariates and provides pointwise uncertainty estimates of causal effects. We evaluate our method across various types of datasets and tasks and find that CMDE outperforms state-of-the-art methods on a majority of these tasks.

Prompt-based learning has shown considerable promise in reformulating various downstream tasks as cloze problems by combining original input with a predetermined template. This approach demonstrates its effectiveness, especially in few-shot learning scenarios, where the model is trained on a scarce amount of data. Despite its successes, the limited templates and text in few-shot prompt-based learning scenarios leave significant room for performance improvement. Moreover, existing methods sometimes resort to model ensembles, which, while effective, could potentially hamper model efficiency due to increased computational demands. To address these issues, we introduce MixPro, an augmentation method designed to augment both the vanilla input text and the templates. We implement this through the token-level, the sentence-level, and the template-level Mixup strategies. The experimental results on five few-shot datasets show that MixPro outperforms other augmentation baselines, improving model performance by an average of 5.08% compared to before augmentation.

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.

We introduce a model-based asynchronous multi-fidelity method for hyperparameter and neural architecture search that combines the strengths of asynchronous Hyperband and Gaussian process-based Bayesian optimization. At the heart of our method is a probabilistic model that can simultaneously reason across hyperparameters and resource levels, and supports decision-making in the presence of pending evaluations. We demonstrate the effectiveness of our method on a wide range of challenging benchmarks, for tabular data, image classification and language modelling, and report substantial speed-ups over current state-of-the-art methods. Our new methods, along with asynchronous baselines, are implemented in a distributed framework which will be open sourced along with this publication.

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to (doubly-stochastic) Gaussian Cox processes, where the observation process is modulated by a latent intensity function modeled as a GP. In this paper, we propose a novel maximum a posteriori inference of Gaussian Cox processes. It leverages the Laplace approximation and change of kernel technique to transform the problem into a new reproducing kernel Hilbert space, where it becomes more tractable computationally. It enables us to obtain both a functional posterior of the latent intensity function and the covariance of the posterior, thus extending existing works that often focus on specific link functions or estimating the posterior mean. Using the result, we propose a BO framework based on the Gaussian Cox process model and further develop a Nystr\"om approximation for efficient computation. Extensive evaluations on various synthetic and real-world datasets demonstrate significant improvement over state-of-the-art inference solutions for Gaussian Cox processes, as well as effective BO with a wide range of acquisition functions designed through the underlying Gaussian Cox process model.

Modern neural networks are known to give overconfident prediction for out-of-distribution inputs when deployed in the open world. It is common practice to leverage a surrogate outlier dataset to regularize the model during training, and recent studies emphasize the role of uncertainty in designing the sampling strategy for outlier dataset. However, the OOD samples selected solely based on predictive uncertainty can be biased towards certain types, which may fail to capture the full outlier distribution. In this work, we empirically show that diversity is critical in sampling outliers for OOD detection performance. Motivated by the observation, we propose a straightforward and novel sampling strategy named DOS (Diverse Outlier Sampling) to select diverse and informative outliers. Specifically, we cluster the normalized features at each iteration, and the most informative outlier from each cluster is selected for model training with absent category loss. With DOS, the sampled outliers efficiently shape a globally compact decision boundary between ID and OOD data. Extensive experiments demonstrate the superiority of DOS, reducing the average FPR95 by up to 25.79% on CIFAR-100 with TI-300K.

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an invariant sufficient statistic of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

Effective implementations of sampling-based probabilistic inference often require manually constructed, model-specific proposals. Inspired by recent progresses in meta-learning for training learning agents that can generalize to unseen environments, we propose a meta-learning approach to building effective and generalizable MCMC proposals. We parametrize the proposal as a neural network to provide fast approximations to block Gibbs conditionals. The learned neural proposals generalize to occurrences of common structural motifs across different models, allowing for the construction of a library of learned inference primitives that can accelerate inference on unseen models with no model-specific training required. We explore several applications including open-universe Gaussian mixture models, in which our learned proposals outperform a hand-tuned sampler, and a real-world named entity recognition task, in which our sampler yields higher final F1 scores than classical single-site Gibbs sampling.

The core challenge of high-dimensional and expensive black-box optimization (BBO) is how to obtain better performance faster with little function evaluation cost. The essence of the problem is how to design an efficient optimization strategy tailored to the target task. This paper designs a powerful optimization framework to automatically learn the optimization strategies from the target or cheap surrogate task without human intervention. However, current methods are weak for this due to poor representation of optimization strategy. To achieve this, 1) drawing on the mechanism of genetic algorithm, we propose a deep neural network framework called B2Opt, which has a stronger representation of optimization strategies based on survival of the fittest; 2) B2Opt can utilize the cheap surrogate functions of the target task to guide the design of the efficient optimization strategies. Compared to the state-of-the-art BBO baselines, B2Opt can achieve multiple orders of magnitude performance improvement with less function evaluation cost. We validate our proposal on high-dimensional synthetic functions and two real-world applications. We also find that deep B2Opt performs better than shallow ones.

Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

Randomized ensemble classifiers (RECs), where one classifier is randomly selected during inference, have emerged as an attractive alternative to traditional ensembling methods for realizing adversarially robust classifiers with limited compute requirements. However, recent works have shown that existing methods for constructing RECs are more vulnerable than initially claimed, casting major doubts on their efficacy and prompting fundamental questions such as: "When are RECs useful?", "What are their limits?", and "How do we train them?". In this work, we first demystify RECs as we derive fundamental results regarding their theoretical limits, necessary and sufficient conditions for them to be useful, and more. Leveraging this new understanding, we propose a new boosting algorithm (BARRE) for training robust RECs, and empirically demonstrate its effectiveness at defending against strong ell_infty norm-bounded adversaries across various network architectures and datasets. Our code can be found at https://github.com/hsndbk4/BARRE.

We present Synergy Aware Forgetting Ensemble (SAFE), a method to adapt large models on a diverse collection of data while minimizing the expected cost to remove the influence of training samples from the trained model. This process, also known as selective forgetting or unlearning, is often conducted by partitioning a dataset into shards, training fully independent models on each, then ensembling the resulting models. Increasing the number of shards reduces the expected cost to forget but at the same time it increases inference cost and reduces the final accuracy of the model since synergistic information between samples is lost during the independent model training. Rather than treating each shard as independent, SAFE introduces the notion of a shard graph, which allows incorporating limited information from other shards during training, trading off a modest increase in expected forgetting cost with a significant increase in accuracy, all while still attaining complete removal of residual influence after forgetting. SAFE uses a lightweight system of adapters which can be trained while reusing most of the computations. This allows SAFE to be trained on shards an order-of-magnitude smaller than current state-of-the-art methods (thus reducing the forgetting costs) while also maintaining high accuracy, as we demonstrate empirically on fine-grained computer vision datasets.

Deep Learning-based image super-resolution (SR) has been gaining traction with the aid of Generative Adversarial Networks. Models like SRGAN and ESRGAN are constantly ranked between the best image SR tools. However, they lack principled ways for estimating predictive uncertainty. In the present work, we enhance these models using Monte Carlo-Dropout and Deep Ensemble, allowing the computation of predictive uncertainty. When coupled with a prediction, uncertainty estimates can provide more information to the model users, highlighting pixels where the SR output might be uncertain, hence potentially inaccurate, if these estimates were to be reliable. Our findings suggest that these uncertainty estimates are decently calibrated and can hence fulfill this goal, while providing no performance drop with respect to the corresponding models without uncertainty estimation.

Semi-supervised crowd counting is an important yet challenging task. A popular approach is to iteratively generate pseudo-labels for unlabeled data and add them to the training set. The key is to use uncertainty to select reliable pseudo-labels. In this paper, we propose a novel method to calibrate model uncertainty for crowd counting. Our method takes a supervised uncertainty estimation strategy to train the model through a surrogate function. This ensures the uncertainty is well controlled throughout the training. We propose a matching-based patch-wise surrogate function to better approximate uncertainty for crowd counting tasks. The proposed method pays a sufficient amount of attention to details, while maintaining a proper granularity. Altogether our method is able to generate reliable uncertainty estimation, high quality pseudolabels, and achieve state-of-the-art performance in semisupervised crowd counting.

Recent works on neural network pruning advocate that reducing the depth of the network is more effective in reducing run-time memory usage and accelerating inference latency than reducing the width of the network through channel pruning. In this regard, some recent works propose depth compression algorithms that merge convolution layers. However, the existing algorithms have a constricted search space and rely on human-engineered heuristics. In this paper, we propose a novel depth compression algorithm which targets general convolution operations. We propose a subset selection problem that replaces inefficient activation layers with identity functions and optimally merges consecutive convolution operations into shallow equivalent convolution operations for efficient end-to-end inference latency. Since the proposed subset selection problem is NP-hard, we formulate a surrogate optimization problem that can be solved exactly via two-stage dynamic programming within a few seconds. We evaluate our methods and baselines by TensorRT for a fair inference latency comparison. Our method outperforms the baseline method with higher accuracy and faster inference speed in MobileNetV2 on the ImageNet dataset. Specifically, we achieve 1.41times speed-up with 0.11\%p accuracy gain in MobileNetV2-1.0 on the ImageNet.

While existing work on neural architecture search (NAS) tunes hyperparameters in a separate post-processing step, we demonstrate that architectural choices and other hyperparameter settings interact in a way that can render this separation suboptimal. Likewise, we demonstrate that the common practice of using very few epochs during the main NAS and much larger numbers of epochs during a post-processing step is inefficient due to little correlation in the relative rankings for these two training regimes. To combat both of these problems, we propose to use a recent combination of Bayesian optimization and Hyperband for efficient joint neural architecture and hyperparameter search.

Despite the success of deep learning for text and image data, tree-based ensemble models are still state-of-the-art for machine learning with heterogeneous tabular data. However, there is a significant need for tabular-specific gradient-based methods due to their high flexibility. In this paper, we propose GRANDE, GRAdieNt-Based Decision Tree Ensembles, a novel approach for learning hard, axis-aligned decision tree ensembles using end-to-end gradient descent. GRANDE is based on a dense representation of tree ensembles, which affords to use backpropagation with a straight-through operator to jointly optimize all model parameters. Our method combines axis-aligned splits, which is a useful inductive bias for tabular data, with the flexibility of gradient-based optimization. Furthermore, we introduce an advanced instance-wise weighting that facilitates learning representations for both, simple and complex relations, within a single model. We conducted an extensive evaluation on a predefined benchmark with 19 classification datasets and demonstrate that our method outperforms existing gradient-boosting and deep learning frameworks on most datasets. The method is available under: https://github.com/s-marton/GRANDE

Deep neural networks (DNNs) have been shown to outperform traditional machine learning algorithms in a broad variety of application domains due to their effectiveness in modeling complex problems and handling high-dimensional datasets. Many real-life datasets, however, are of increasingly high dimensionality, where a large number of features may be irrelevant for both supervised and unsupervised learning tasks. The inclusion of such features would not only introduce unwanted noise but also increase computational complexity. Furthermore, due to high non-linearity and dependency among a large number of features, DNN models tend to be unavoidably opaque and perceived as black-box methods because of their not well-understood internal functioning. Their algorithmic complexity is often simply beyond the capacities of humans to understand the interplay among myriads of hyperparameters. A well-interpretable model can identify statistically significant features and explain the way they affect the model's outcome. In this paper, we propose an efficient method to improve the interpretability of black-box models for classification tasks in the case of high-dimensional datasets. First, we train a black-box model on a high-dimensional dataset to learn the embeddings on which the classification is performed. To decompose the inner working principles of the black-box model and to identify top-k important features, we employ different probing and perturbing techniques. We then approximate the behavior of the black-box model by means of an interpretable surrogate model on the top-k feature space. Finally, we derive decision rules and local explanations from the surrogate model to explain individual decisions. Our approach outperforms state-of-the-art methods like TabNet and XGboost when tested on different datasets with varying dimensionality between 50 and 20,000 w.r.t metrics and explainability.

Combining different models is a widely used paradigm in machine learning applications. While the most common approach is to form an ensemble of models and average their individual predictions, this approach is often rendered infeasible by given resource constraints in terms of memory and computation, which grow linearly with the number of models. We present a layer-wise model fusion algorithm for neural networks that utilizes optimal transport to (soft-) align neurons across the models before averaging their associated parameters. We show that this can successfully yield "one-shot" knowledge transfer (i.e, without requiring any retraining) between neural networks trained on heterogeneous non-i.i.d. data. In both i.i.d. and non-i.i.d. settings , we illustrate that our approach significantly outperforms vanilla averaging, as well as how it can serve as an efficient replacement for the ensemble with moderate fine-tuning, for standard convolutional networks (like VGG11), residual networks (like ResNet18), and multi-layer perceptrons on CIFAR10, CIFAR100, and MNIST. Finally, our approach also provides a principled way to combine the parameters of neural networks with different widths, and we explore its application for model compression. The code is available at the following link, https://github.com/sidak/otfusion.

While score-based generative models (SGMs) have achieved remarkable success in enormous image generation tasks, their mathematical foundations are still limited. In this paper, we analyze the approximation and generalization of SGMs in learning a family of sub-Gaussian probability distributions. We introduce a notion of complexity for probability distributions in terms of their relative density with respect to the standard Gaussian measure. We prove that if the log-relative density can be locally approximated by a neural network whose parameters can be suitably bounded, then the distribution generated by empirical score matching approximates the target distribution in total variation with a dimension-independent rate. We illustrate our theory through examples, which include certain mixtures of Gaussians. An essential ingredient of our proof is to derive a dimension-free deep neural network approximation rate for the true score function associated with the forward process, which is interesting in its own right.

Simulations of turbulent flows in 3D are one of the most expensive simulations in computational fluid dynamics (CFD). Many works have been written on surrogate models to replace numerical solvers for fluid flows with faster, learned, autoregressive models. However, the intricacies of turbulence in three dimensions necessitate training these models with very small time steps, while generating realistic flow states requires either long roll-outs with many steps and significant error accumulation or starting from a known, realistic flow state - something we aimed to avoid in the first place. Instead, we propose to approach turbulent flow simulation as a generative task directly learning the manifold of all possible turbulent flow states without relying on any initial flow state. For our experiments, we introduce a challenging 3D turbulence dataset of high-resolution flows and detailed vortex structures caused by various objects and derive two novel sample evaluation metrics for turbulent flows. On this dataset, we show that our generative model captures the distribution of turbulent flows caused by unseen objects and generates high-quality, realistic samples amenable for downstream applications without access to any initial state.

Deep ensembles are capable of achieving state-of-the-art results in classification and out-of-distribution (OOD) detection. However, their effectiveness is limited due to the homogeneity of learned patterns within ensembles. To overcome this issue, our study introduces Saliency Diversified Deep Ensemble (SDDE), a novel approach that promotes diversity among ensemble members by leveraging saliency maps. Through incorporating saliency map diversification, our method outperforms conventional ensemble techniques and improves calibration in multiple classification and OOD detection tasks. In particular, the proposed method achieves state-of-the-art OOD detection quality, calibration, and accuracy on multiple benchmarks, including CIFAR10/100 and large-scale ImageNet datasets.

Multi-class classification methods that produce sets of probabilistic classifiers, such as ensemble learning methods, are able to model aleatoric and epistemic uncertainty. Aleatoric uncertainty is then typically quantified via the Bayes error, and epistemic uncertainty via the size of the set. In this paper, we extend the notion of calibration, which is commonly used to evaluate the validity of the aleatoric uncertainty representation of a single probabilistic classifier, to assess the validity of an epistemic uncertainty representation obtained by sets of probabilistic classifiers. Broadly speaking, we call a set of probabilistic classifiers calibrated if one can find a calibrated convex combination of these classifiers. To evaluate this notion of calibration, we propose a novel nonparametric calibration test that generalizes an existing test for single probabilistic classifiers to the case of sets of probabilistic classifiers. Making use of this test, we empirically show that ensembles of deep neural networks are often not well calibrated.

We study the data selection problem, whose aim is to select a small representative subset of data that can be used to efficiently train a machine learning model. We present a new data selection approach based on k-means clustering and sensitivity sampling. Assuming access to an embedding representation of the data with respect to which the model loss is H\"older continuous, our approach provably allows selecting a set of ``typical'' k + 1/varepsilon^2 elements whose average loss corresponds to the average loss of the whole dataset, up to a multiplicative (1pmvarepsilon) factor and an additive varepsilon lambda Phi_k, where Phi_k represents the k-means cost for the input embeddings and lambda is the H\"older constant. We furthermore demonstrate the performance and scalability of our approach on fine-tuning foundation models and show that it outperforms state-of-the-art methods. We also show how it can be applied on linear regression, leading to a new sampling strategy that surprisingly matches the performances of leverage score sampling, while being conceptually simpler and more scalable.

We address the challenge of sound propagation simulations in 3D virtual rooms with moving sources, which have applications in virtual/augmented reality, game audio, and spatial computing. Solutions to the wave equation can describe wave phenomena such as diffraction and interference. However, simulating them using conventional numerical discretization methods with hundreds of source and receiver positions is intractable, making stimulating a sound field with moving sources impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with moving sources, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 Pa to 0.10 Pa. Notably, our method signifies a paradigm shift as no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains. We anticipate that our findings will drive further exploration of deep neural operator methods, advancing research in immersive user experiences within virtual environments.

Approximations to Gaussian processes based on inducing variables, combined with variational inference techniques, enable state-of-the-art sparse approaches to infer GPs at scale through mini batch-based learning. In this work, we address one limitation of sparse GPs, which is due to the challenge in dealing with a large number of inducing variables without imposing a special structure on the inducing inputs. In particular, we introduce a novel hierarchical prior, which imposes sparsity on the set of inducing variables. We treat our model variationally, and we experimentally show considerable computational gains compared to standard sparse GPs when sparsity on the inducing variables is realized considering the nearest inducing inputs of a random mini-batch of the data. We perform an extensive experimental validation that demonstrates the effectiveness of our approach compared to the state-of-the-art. Our approach enables the possibility to use sparse GPs using a large number of inducing points without incurring a prohibitive computational cost.

In contrast to classical reinforcement learning, distributional reinforcement learning algorithms aim to learn the distribution of returns rather than their expected value. Since the nature of the return distribution is generally unknown a priori or arbitrarily complex, a common approach finds approximations within a set of representable, parametric distributions. Typically, this involves a projection of the unconstrained distribution onto the set of simplified distributions. We argue that this projection step entails a strong inductive bias when coupled with neural networks and gradient descent, thereby profoundly impacting the generalization behavior of learned models. In order to facilitate reliable uncertainty estimation through diversity, this work studies the combination of several different projections and representations in a distributional ensemble. We establish theoretical properties of such projection ensembles and derive an algorithm that uses ensemble disagreement, measured by the average 1-Wasserstein distance, as a bonus for deep exploration. We evaluate our algorithm on the behavior suite benchmark and find that diverse projection ensembles lead to significant performance improvements over existing methods on a wide variety of tasks with the most pronounced gains in directed exploration problems.

Domain adaptation (DA) attempts to transfer the knowledge from a labeled source domain to an unlabeled target domain that follows different distribution from the source. To achieve this, DA methods include a source classification objective to extract the source knowledge and a domain alignment objective to diminish the domain shift, ensuring knowledge transfer. Typically, former DA methods adopt some weight hyper-parameters to linearly combine the training objectives to form an overall objective. However, the gradient directions of these objectives may conflict with each other due to domain shift. Under such circumstances, the linear optimization scheme might decrease the overall objective value at the expense of damaging one of the training objectives, leading to restricted solutions. In this paper, we rethink the optimization scheme for DA from a gradient-based perspective. We propose a Pareto Domain Adaptation (ParetoDA) approach to control the overall optimization direction, aiming to cooperatively optimize all training objectives. Specifically, to reach a desirable solution on the target domain, we design a surrogate loss mimicking target classification. To improve target-prediction accuracy to support the mimicking, we propose a target-prediction refining mechanism which exploits domain labels via Bayes' theorem. On the other hand, since prior knowledge of weighting schemes for objectives is often unavailable to guide optimization to approach the optimal solution on the target domain, we propose a dynamic preference mechanism to dynamically guide our cooperative optimization by the gradient of the surrogate loss on a held-out unlabeled target dataset. Extensive experiments on image classification and semantic segmentation benchmarks demonstrate the effectiveness of ParetoDA

We consider the problem of weakly supervised object detection, where the training samples are annotated using only image-level labels that indicate the presence or absence of an object category. In order to model the uncertainty in the location of the objects, we employ a dissimilarity coefficient based probabilistic learning objective. The learning objective minimizes the difference between an annotation agnostic prediction distribution and an annotation aware conditional distribution. The main computational challenge is the complex nature of the conditional distribution, which consists of terms over hundreds or thousands of variables. The complexity of the conditional distribution rules out the possibility of explicitly modeling it. Instead, we exploit the fact that deep learning frameworks rely on stochastic optimization. This allows us to use a state of the art discrete generative model that can provide annotation consistent samples from the conditional distribution. Extensive experiments on PASCAL VOC 2007 and 2012 data sets demonstrate the efficacy of our proposed approach.

Performance of machine learning algorithms depends critically on identifying a good set of hyperparameters. While recent approaches use Bayesian optimization to adaptively select configurations, we focus on speeding up random search through adaptive resource allocation and early-stopping. We formulate hyperparameter optimization as a pure-exploration non-stochastic infinite-armed bandit problem where a predefined resource like iterations, data samples, or features is allocated to randomly sampled configurations. We introduce a novel algorithm, Hyperband, for this framework and analyze its theoretical properties, providing several desirable guarantees. Furthermore, we compare Hyperband with popular Bayesian optimization methods on a suite of hyperparameter optimization problems. We observe that Hyperband can provide over an order-of-magnitude speedup over our competitor set on a variety of deep-learning and kernel-based learning problems.

Machine learning has demonstrated remarkable performance over finite datasets, yet whether the scores over the fixed benchmarks can sufficiently indicate the model's performance in the real world is still in discussion. In reality, an ideal robust model will probably behave similarly to the oracle (e.g., the human users), thus a good evaluation protocol is probably to evaluate the models' behaviors in comparison to the oracle. In this paper, we introduce a new robustness measurement that directly measures the image classification model's performance compared with a surrogate oracle (i.e., a foundation model). Besides, we design a simple method that can accomplish the evaluation beyond the scope of the benchmarks. Our method extends the image datasets with new samples that are sufficiently perturbed to be distinct from the ones in the original sets, but are still bounded within the same image-label structure the original test image represents, constrained by a foundation model pretrained with a large amount of samples. As a result, our new method will offer us a new way to evaluate the models' robustness performance, free of limitations of fixed benchmarks or constrained perturbations, although scoped by the power of the oracle. In addition to the evaluation results, we also leverage our generated data to understand the behaviors of the model and our new evaluation strategies.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

When training large flexible models, practitioners often rely on grid search to select hyperparameters that control over-fitting. This grid search has several disadvantages: the search is computationally expensive, requires carving out a validation set that reduces the available data for training, and requires users to specify candidate values. In this paper, we propose an alternative: directly learning regularization hyperparameters on the full training set via the evidence lower bound ("ELBo") objective from variational methods. For deep neural networks with millions of parameters, we recommend a modified ELBo that upweights the influence of the data likelihood relative to the prior. Our proposed technique overcomes all three disadvantages of grid search. In a case study on transfer learning of image classifiers, we show how our method reduces the 88+ hour grid search of past work to under 3 hours while delivering comparable accuracy. We further demonstrate how our approach enables efficient yet accurate approximations of Gaussian processes with learnable length-scale kernels.

Given a (machine learning) classifier and a collection of unlabeled data, how can we efficiently identify misclassification patterns presented in this dataset? To address this problem, we propose a human-machine collaborative framework that consists of a team of human annotators and a sequential recommendation algorithm. The recommendation algorithm is conceptualized as a stochastic sampler that, in each round, queries the annotators a subset of samples for their true labels and obtains the feedback information on whether the samples are misclassified. The sampling mechanism needs to balance between discovering new patterns of misclassification (exploration) and confirming the potential patterns of classification (exploitation). We construct a determinantal point process, whose intensity balances the exploration-exploitation trade-off through the weighted update of the posterior at each round to form the generator of the stochastic sampler. The numerical results empirically demonstrate the competitive performance of our framework on multiple datasets at various signal-to-noise ratios.

The aim of this study is to develop surrogate models for quick, accurate prediction of thrust forces generated through flapping fin propulsion for given operating conditions and fin geometries. Different network architectures and configurations are explored to model the training data separately for the lead fin and rear fin of a tandem fin setup. We progressively improve the data representation of the input parameter space for model predictions. The models are tested on three unseen fin geometries and the predictions validated with computational fluid dynamics (CFD) data. Finally, the orders of magnitude gains in computational performance of these surrogate models, compared to experimental and CFD runs, vs their tradeoff with accuracy is discussed within the context of this tandem fin configuration.

Prediction sets capture uncertainty by predicting sets of labels rather than individual labels, enabling downstream decisions to conservatively account for all plausible outcomes. Conformal inference algorithms construct prediction sets guaranteed to contain the true label with high probability. These guarantees fail to hold in the face of distribution shift, which is precisely when reliable uncertainty quantification can be most useful. We propose a novel algorithm for constructing prediction sets with PAC guarantees in the label shift setting. This method estimates the predicted probabilities of the classes in a target domain, as well as the confusion matrix, then propagates uncertainty in these estimates through a Gaussian elimination algorithm to compute confidence intervals for importance weights. Finally, it uses these intervals to construct prediction sets. We evaluate our approach on five datasets: the CIFAR-10, ChestX-Ray and Entity-13 image datasets, the tabular CDC Heart dataset, and the AGNews text dataset. Our algorithm satisfies the PAC guarantee while producing smaller, more informative, prediction sets compared to several baselines.

Contemporary predictive models are hard to interpret as their deep nets exploit numerous complex relations between input elements. This work suggests a theoretical framework for model interpretability by measuring the contribution of relevant features to the functional entropy of the network with respect to the input. We rely on the log-Sobolev inequality that bounds the functional entropy by the functional Fisher information with respect to the covariance of the data. This provides a principled way to measure the amount of information contribution of a subset of features to the decision function. Through extensive experiments, we show that our method surpasses existing interpretability sampling-based methods on various data signals such as image, text, and audio.

Transferability is the property of adversarial examples to be misclassified by other models than the surrogate model for which they were crafted. Previous research has shown that early stopping the training of the surrogate model substantially increases transferability. A common hypothesis to explain this is that deep neural networks (DNNs) first learn robust features, which are more generic, thus a better surrogate. Then, at later epochs, DNNs learn non-robust features, which are more brittle, hence worst surrogate. First, we tend to refute this hypothesis, using transferability as a proxy for representation similarity. We then establish links between transferability and the exploration of the loss landscape in parameter space, focusing on sharpness, which is affected by early stopping. This leads us to evaluate surrogate models trained with seven minimizers that minimize both loss value and loss sharpness. Among them, SAM consistently outperforms early stopping by up to 28.8 percentage points. We discover that the strong SAM regularization from large flat neighborhoods tightly links to transferability. Finally, the best sharpness-aware minimizers prove competitive with other training methods and complement existing transferability techniques.

We present Natural Gradient Boosting (NGBoost), an algorithm for generic probabilistic prediction via gradient boosting. Typical regression models return a point estimate, conditional on covariates, but probabilistic regression models output a full probability distribution over the outcome space, conditional on the covariates. This allows for predictive uncertainty estimation -- crucial in applications like healthcare and weather forecasting. NGBoost generalizes gradient boosting to probabilistic regression by treating the parameters of the conditional distribution as targets for a multiparameter boosting algorithm. Furthermore, we show how the Natural Gradient is required to correct the training dynamics of our multiparameter boosting approach. NGBoost can be used with any base learner, any family of distributions with continuous parameters, and any scoring rule. NGBoost matches or exceeds the performance of existing methods for probabilistic prediction while offering additional benefits in flexibility, scalability, and usability. An open-source implementation is available at github.com/stanfordmlgroup/ngboost.

Recent research finds CNN models for image classification demonstrate overlapped adversarial vulnerabilities: adversarial attacks can mislead CNN models with small perturbations, which can effectively transfer between different models trained on the same dataset. Adversarial training, as a general robustness improvement technique, eliminates the vulnerability in a single model by forcing it to learn robust features. The process is hard, often requires models with large capacity, and suffers from significant loss on clean data accuracy. Alternatively, ensemble methods are proposed to induce sub-models with diverse outputs against a transfer adversarial example, making the ensemble robust against transfer attacks even if each sub-model is individually non-robust. Only small clean accuracy drop is observed in the process. However, previous ensemble training methods are not efficacious in inducing such diversity and thus ineffective on reaching robust ensemble. We propose DVERGE, which isolates the adversarial vulnerability in each sub-model by distilling non-robust features, and diversifies the adversarial vulnerability to induce diverse outputs against a transfer attack. The novel diversity metric and training procedure enables DVERGE to achieve higher robustness against transfer attacks comparing to previous ensemble methods, and enables the improved robustness when more sub-models are added to the ensemble. The code of this work is available at https://github.com/zjysteven/DVERGE

With the surge in available data from various modalities, there is a growing need to bridge the gap between different data types. In this work, we introduce a novel approach to learn cross-modal representations between image data and molecular representations for drug discovery. We propose EMM and IMM, two innovative loss functions built on top of CLIP that leverage weak supervision and cross sites replicates in High-Content Screening. Evaluating our model against known baseline on cross-modal retrieval, we show that our proposed approach allows to learn better representations and mitigate batch effect. In addition, we also present a preprocessing method for the JUMP-CP dataset that effectively reduce the required space from 85Tb to a mere usable 7Tb size, still retaining all perturbations and most of the information content.

Today's deep neural networks require substantial computation resources for their training, storage, and inference, which limits their effective use on resource-constrained devices. Many recent research activities explore different options for compressing and optimizing deep models. On the one hand, in many real-world applications, we face the data imbalance challenge, i.e. when the number of labeled instances of one class considerably outweighs the number of labeled instances of the other class. On the other hand, applications may pose a class imbalance problem, i.e. higher number of false positives produced when training a model and optimizing its performance may be tolerable, yet the number of false negatives must stay low. The problem originates from the fact that some classes are more important for the application than others, e.g. detection problems in medical and surveillance domains. Motivated by the success of the lottery ticket hypothesis, in this paper we propose an iterative deep model compression technique, which keeps the number of false negatives of the compressed model close to the one of the original model at the price of increasing the number of false positives if necessary. Our experimental evaluation using two benchmark data sets shows that the resulting compressed sub-networks 1) achieve up to 35% lower number of false negatives than the compressed model without class optimization, 2) provide an overall higher AUC_ROC measure, and 3) use up to 99% fewer parameters compared to the original network.

Neural architecture search (NAS) has become increasingly popular in the deep learning community recently, mainly because it can provide an opportunity to allow interested users without rich expertise to benefit from the success of deep neural networks (DNNs). However, NAS is still laborious and time-consuming because a large number of performance estimations are required during the search process of NAS, and training DNNs is computationally intensive. To solve this major limitation of NAS, improving the computational efficiency is essential in the design of NAS. However, a systematic overview of computationally efficient NAS (CE-NAS) methods still lacks. To fill this gap, we provide a comprehensive survey of the state-of-the-art on CE-NAS by categorizing the existing work into proxy-based and surrogate-assisted NAS methods, together with a thorough discussion of their design principles and a quantitative comparison of their performances and computational complexities. The remaining challenges and open research questions are also discussed, and promising research topics in this emerging field are suggested.

We tackle the data scarcity challenge in few-shot point cloud recognition of 3D objects by using a joint prediction from a conventional 3D model and a well-trained 2D model. Surprisingly, such an ensemble, though seems trivial, has hardly been shown effective in recent 2D-3D models. We find out the crux is the less effective training for the ''joint hard samples'', which have high confidence prediction on different wrong labels, implying that the 2D and 3D models do not collaborate well. To this end, our proposed invariant training strategy, called InvJoint, does not only emphasize the training more on the hard samples, but also seeks the invariance between the conflicting 2D and 3D ambiguous predictions. InvJoint can learn more collaborative 2D and 3D representations for better ensemble. Extensive experiments on 3D shape classification with widely adopted ModelNet10/40, ScanObjectNN and Toys4K, and shape retrieval with ShapeNet-Core validate the superiority of our InvJoint.

Reinforcement learning has demonstrated great potential for performing financial tasks. However, it faces two major challenges: policy instability and sampling bottlenecks. In this paper, we revisit ensemble methods with massively parallel simulations on graphics processing units (GPUs), significantly enhancing the computational efficiency and robustness of trained models in volatile financial markets. Our approach leverages the parallel processing capability of GPUs to significantly improve the sampling speed for training ensemble models. The ensemble models combine the strengths of component agents to improve the robustness of financial decision-making strategies. We conduct experiments in both stock and cryptocurrency trading tasks to evaluate the effectiveness of our approach. Massively parallel simulation on a single GPU improves the sampling speed by up to 1,746times using 2,048 parallel environments compared to a single environment. The ensemble models have high cumulative returns and outperform some individual agents, reducing maximum drawdown by up to 4.17% and improving the Sharpe ratio by up to 0.21. This paper describes trading tasks at ACM ICAIF FinRL Contests in 2023 and 2024.

We consider the general class of time-homogeneous stochastic dynamical systems, both discrete and continuous, and study the problem of learning a representation of the state that faithfully captures its dynamics. This is instrumental to learning the transfer operator or the generator of the system, which in turn can be used for numerous tasks, such as forecasting and interpreting the system dynamics. We show that the search for a good representation can be cast as an optimization problem over neural networks. Our approach is supported by recent results in statistical learning theory, highlighting the role of approximation error and metric distortion in the learning problem. The objective function we propose is associated with projection operators from the representation space to the data space, overcomes metric distortion, and can be empirically estimated from data. In the discrete-time setting, we further derive a relaxed objective function that is differentiable and numerically well-conditioned. We compare our method against state-of-the-art approaches on different datasets, showing better performance across the board.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

We propose a new method for learning the structure of convolutional neural networks (CNNs) that is more efficient than recent state-of-the-art methods based on reinforcement learning and evolutionary algorithms. Our approach uses a sequential model-based optimization (SMBO) strategy, in which we search for structures in order of increasing complexity, while simultaneously learning a surrogate model to guide the search through structure space. Direct comparison under the same search space shows that our method is up to 5 times more efficient than the RL method of Zoph et al. (2018) in terms of number of models evaluated, and 8 times faster in terms of total compute. The structures we discover in this way achieve state of the art classification accuracies on CIFAR-10 and ImageNet.

It is widely recognized that deep learning models lack robustness to adversarial examples. An intriguing property of adversarial examples is that they can transfer across different models, which enables black-box attacks without any knowledge of the victim model. An effective strategy to improve the transferability is attacking an ensemble of models. However, previous works simply average the outputs of different models, lacking an in-depth analysis on how and why model ensemble methods can strongly improve the transferability. In this paper, we rethink the ensemble in adversarial attacks and define the common weakness of model ensemble with two properties: 1) the flatness of loss landscape; and 2) the closeness to the local optimum of each model. We empirically and theoretically show that both properties are strongly correlated with the transferability and propose a Common Weakness Attack (CWA) to generate more transferable adversarial examples by promoting these two properties. Experimental results on both image classification and object detection tasks validate the effectiveness of our approach to improving the adversarial transferability, especially when attacking adversarially trained models. We also successfully apply our method to attack a black-box large vision-language model -- Google's Bard, showing the practical effectiveness. Code is available at https://github.com/huanranchen/AdversarialAttacks.

We apply augmentations to our dataset to enhance the quality of our predictions and make our final models more resilient to noisy data and domain drifts. Yet the question remains, how are these augmentations going to perform with different hyper-parameters? In this study we evaluate the sensitivity of augmentations with regards to the model's hyper parameters along with their consistency and influence by performing a Local Surrogate (LIME) interpretation on the impact of hyper-parameters when different augmentations are applied to a machine learning model. We have utilized Linear regression coefficients for weighing each augmentation. Our research has proved that there are some augmentations which are highly sensitive to hyper-parameters and others which are more resilient and reliable.

We introduce Adam, an algorithm for first-order gradient-based optimization of stochastic objective functions, based on adaptive estimates of lower-order moments. The method is straightforward to implement, is computationally efficient, has little memory requirements, is invariant to diagonal rescaling of the gradients, and is well suited for problems that are large in terms of data and/or parameters. The method is also appropriate for non-stationary objectives and problems with very noisy and/or sparse gradients. The hyper-parameters have intuitive interpretations and typically require little tuning. Some connections to related algorithms, on which Adam was inspired, are discussed. We also analyze the theoretical convergence properties of the algorithm and provide a regret bound on the convergence rate that is comparable to the best known results under the online convex optimization framework. Empirical results demonstrate that Adam works well in practice and compares favorably to other stochastic optimization methods. Finally, we discuss AdaMax, a variant of Adam based on the infinity norm.

We study multiple rule-based and machine learning (ML) models for sepsis detection. We report the first neural network detection and prediction results on three categories of sepsis. We have used the retrospective Medical Information Mart for Intensive Care (MIMIC)-III dataset, restricted to intensive care unit (ICU) patients. Features for prediction were created from only common vital sign measurements. We show significant improvement of AUC score using neural network based ensemble model compared to single ML and rule-based models. For the detection of sepsis, severe sepsis, and septic shock, our model achieves an AUC of 0.97, 0.96 and 0.91, respectively. Four hours before the positive hours, it predicts the same three categories with an AUC of 0.90, 0.91 and 0.90 respectively. Further, we ranked the features and found that using six vital signs consistently provides higher detection and prediction AUC for all the models tested. Our novel ensemble model achieves highest AUC in detecting and predicting sepsis, severe sepsis, and septic shock in the MIMIC-III ICU patients, and is amenable to deployment in hospital settings.

A recent trend in explainable AI research has focused on surrogate modeling, where neural networks are approximated as simpler ML algorithms such as kernel machines. A second trend has been to utilize kernel functions in various explain-by-example or data attribution tasks. In this work, we combine these two trends to analyze approximate empirical neural tangent kernels (eNTK) for data attribution. Approximation is critical for eNTK analysis due to the high computational cost to compute the eNTK. We define new approximate eNTK and perform novel analysis on how well the resulting kernel machine surrogate models correlate with the underlying neural network. We introduce two new random projection variants of approximate eNTK which allow users to tune the time and memory complexity of their calculation. We conclude that kernel machines using approximate neural tangent kernel as the kernel function are effective surrogate models, with the introduced trace NTK the most consistent performer. Open source software allowing users to efficiently calculate kernel functions in the PyTorch framework is available (https://github.com/pnnl/projection\_ntk).

Neural networks are very effective when trained on large datasets for a large number of iterations. However, when they are trained on non-stationary streams of data and in an online fashion, their performance is reduced (1) by the online setup, which limits the availability of data, (2) due to catastrophic forgetting because of the non-stationary nature of the data. Furthermore, several recent works (Caccia et al., 2022; Lange et al., 2023) arXiv:2205.13452 showed that replay methods used in continual learning suffer from the stability gap, encountered when evaluating the model continually (rather than only on task boundaries). In this article, we study the effect of model ensembling as a way to improve performance and stability in online continual learning. We notice that naively ensembling models coming from a variety of training tasks increases the performance in online continual learning considerably. Starting from this observation, and drawing inspirations from semi-supervised learning ensembling methods, we use a lightweight temporal ensemble that computes the exponential moving average of the weights (EMA) at test time, and show that it can drastically increase the performance and stability when used in combination with several methods from the literature.

Floods wreak havoc throughout the world, causing billions of dollars in damages, and uprooting communities, ecosystems and economies. The NASA Impact Flood Detection competition tasked participants with predicting flooded pixels after training with synthetic aperture radar (SAR) images in a supervised setting. We propose a semi-supervised learning pseudo-labeling scheme that derives confidence estimates from U-Net ensembles, progressively improving accuracy. Concretely, we use a cyclical approach involving multiple stages (1) training an ensemble model of multiple U-Net architectures with the provided high confidence hand-labeled data and, generated pseudo labels or low confidence labels on the entire unlabeled test dataset, and then, (2) filter out quality generated labels and, (3) combine the generated labels with the previously available high confidence hand-labeled dataset. This assimilated dataset is used for the next round of training ensemble models and the cyclical process is repeated until the performance improvement plateaus. We post process our results with Conditional Random Fields. Our approach sets a new state-of-the-art on the Sentinel-1 dataset with 0.7654 IoU, an impressive improvement over the 0.60 IoU baseline. Our method, which we release with all the code and models, can also be used as an open science benchmark for the Sentinel-1 dataset.

The continued release of new and better image generation models increases the demand for synthetic image detectors. In such a dynamic field, detectors need to be able to generalize widely and be robust to uncontrolled alterations. The present work is motivated by this setting, when looking at the role of time, image transformations and data sources, for detector generalization. In these experiments, none of the evaluated detectors is found universal, but results indicate an ensemble could be. Experiments on data collected in the wild show this task to be more challenging than the one defined by large-scale datasets, pointing to a gap between experimentation and actual practice. Finally, we observe a race equilibrium effect, where better generators lead to better detectors, and vice versa. We hypothesize this pushes the field towards a perpetually close race between generators and detectors.

We study the problem of constrained efficient global optimization, where both the objective and constraints are expensive black-box functions that can be learned with Gaussian processes. We propose CONFIG (CONstrained efFIcient Global Optimization), a simple and effective algorithm to solve it. Under certain regularity assumptions, we show that our algorithm enjoys the same cumulative regret bound as that in the unconstrained case and similar cumulative constraint violation upper bounds. For commonly used Matern and Squared Exponential kernels, our bounds are sublinear and allow us to derive a convergence rate to the optimal solution of the original constrained problem. In addition, our method naturally provides a scheme to declare infeasibility when the original black-box optimization problem is infeasible. Numerical experiments on sampled instances from the Gaussian process, artificial numerical problems, and a black-box building controller tuning problem all demonstrate the competitive performance of our algorithm. Compared to the other state-of-the-art methods, our algorithm significantly improves the theoretical guarantees, while achieving competitive empirical performance.

This paper presents a machine-learning study for solar inverter power regulation in a remote microgrid. Machine learning models for active and reactive power control are respectively trained using an ensemble learning method. Then, unlike conventional schemes that make inferences on a central server in the far-end control center, the proposed scheme deploys the trained models on an embedded edge-computing device near the inverter to reduce the communication delay. Experiments on a real embedded device achieve matched results as on the desktop PC, with about 0.1ms time cost for each inference input.

Dynamic feature selection, where we sequentially query features to make accurate predictions with a minimal budget, is a promising paradigm to reduce feature acquisition costs and provide transparency into a model's predictions. The problem is challenging, however, as it requires both predicting with arbitrary feature sets and learning a policy to identify valuable selections. Here, we take an information-theoretic perspective and prioritize features based on their mutual information with the response variable. The main challenge is implementing this policy, and we design a new approach that estimates the mutual information in a discriminative rather than generative fashion. Building on our approach, we then introduce several further improvements: allowing variable feature budgets across samples, enabling non-uniform feature costs, incorporating prior information, and exploring modern architectures to handle partial inputs. Our experiments show that our method provides consistent gains over recent methods across a variety of datasets.

Predictive multiplicity refers to the phenomenon in which classification tasks may admit multiple competing models that achieve almost-equally-optimal performance, yet generate conflicting outputs for individual samples. This presents significant concerns, as it can potentially result in systemic exclusion, inexplicable discrimination, and unfairness in practical applications. Measuring and mitigating predictive multiplicity, however, is computationally challenging due to the need to explore all such almost-equally-optimal models, known as the Rashomon set, in potentially huge hypothesis spaces. To address this challenge, we propose a novel framework that utilizes dropout techniques for exploring models in the Rashomon set. We provide rigorous theoretical derivations to connect the dropout parameters to properties of the Rashomon set, and empirically evaluate our framework through extensive experimentation. Numerical results show that our technique consistently outperforms baselines in terms of the effectiveness of predictive multiplicity metric estimation, with runtime speedup up to 20times sim 5000times. With efficient Rashomon set exploration and metric estimation, mitigation of predictive multiplicity is then achieved through dropout ensemble and model selection.

Model pruning is a popular approach to enable the deployment of large deep learning models on edge devices with restricted computational or storage capacities. Although sparse models achieve performance comparable to that of their dense counterparts at the level of the entire dataset, they exhibit high accuracy drops for some data sub-groups. Existing methods to mitigate this disparate impact induced by pruning (i) rely on surrogate metrics that address the problem indirectly and have limited interpretability; or (ii) scale poorly with the number of protected sub-groups in terms of computational cost. We propose a constrained optimization approach that directly addresses the disparate impact of pruning: our formulation bounds the accuracy change between the dense and sparse models, for each sub-group. This choice of constraints provides an interpretable success criterion to determine if a pruned model achieves acceptable disparity levels. Experimental results demonstrate that our technique scales reliably to problems involving large models and hundreds of protected sub-groups.

Bayesian Optimization (BO) is a foundational strategy in the field of engineering design optimization for efficiently handling black-box functions with many constraints and expensive evaluations. This paper introduces a fast and accurate BO framework that leverages Pre-trained Transformers for Bayesian Optimization (PFN4sBO) to address constrained optimization problems in engineering. Unlike traditional BO methods that rely heavily on Gaussian Processes (GPs), our approach utilizes Prior-data Fitted Networks (PFNs), a type of pre-trained transformer, to infer constraints and optimal solutions without requiring any iterative retraining. We demonstrate the effectiveness of PFN-based BO through a comprehensive benchmark consisting of fifteen test problems, encompassing synthetic, structural, and engineering design challenges. Our findings reveal that PFN-based BO significantly outperforms Constrained Expected Improvement and Penalty-based GP methods by an order of magnitude in speed while also outperforming them in accuracy in identifying feasible, optimal solutions. This work showcases the potential of integrating machine learning with optimization techniques in solving complex engineering challenges, heralding a significant leap forward for optimization methodologies, opening up the path to using PFN-based BO to solve other challenging problems, such as enabling user-guided interactive BO, adaptive experiment design, or multi-objective design optimization. Additionally, we establish a benchmark for evaluating BO algorithms in engineering design, offering a robust platform for future research and development in the field. This benchmark framework for evaluating new BO algorithms in engineering design will be published at https://github.com/rosenyu304/BOEngineeringBenchmark.

It has recently been conjectured that neural network solution sets reachable via stochastic gradient descent (SGD) are convex, considering permutation invariances (Entezari et al., 2022). This means that a linear path can connect two independent solutions with low loss, given the weights of one of the models are appropriately permuted. However, current methods to test this theory often require very wide networks to succeed. In this work, we conjecture that more generally, the SGD solution set is a "star domain" that contains a "star model" that is linearly connected to all the other solutions via paths with low loss values, modulo permutations. We propose the Starlight algorithm that finds a star model of a given learning task. We validate our claim by showing that this star model is linearly connected with other independently found solutions. As an additional benefit of our study, we demonstrate better uncertainty estimates on the Bayesian Model Averaging over the obtained star domain. Further, we demonstrate star models as potential substitutes for model ensembles. Our code is available at https://github.com/aktsonthalia/starlight.

One-shot Federated Learning (OFL) has become a promising learning paradigm, enabling the training of a global server model via a single communication round. In OFL, the server model is aggregated by distilling knowledge from all client models (the ensemble), which are also responsible for synthesizing samples for distillation. In this regard, advanced works show that the performance of the server model is intrinsically related to the quality of the synthesized data and the ensemble model. To promote OFL, we introduce a novel framework, Co-Boosting, in which synthesized data and the ensemble model mutually enhance each other progressively. Specifically, Co-Boosting leverages the current ensemble model to synthesize higher-quality samples in an adversarial manner. These hard samples are then employed to promote the quality of the ensemble model by adjusting the ensembling weights for each client model. Consequently, Co-Boosting periodically achieves high-quality data and ensemble models. Extensive experiments demonstrate that Co-Boosting can substantially outperform existing baselines under various settings. Moreover, Co-Boosting eliminates the need for adjustments to the client's local training, requires no additional data or model transmission, and allows client models to have heterogeneous architectures.

We study the problem of using low computational cost to automate the choices of learners and hyperparameters for an ad-hoc training dataset and error metric, by conducting trials of different configurations on the given training data. We investigate the joint impact of multiple factors on both trial cost and model error, and propose several design guidelines. Following them, we build a fast and lightweight library FLAML which optimizes for low computational resource in finding accurate models. FLAML integrates several simple but effective search strategies into an adaptive system. It significantly outperforms top-ranked AutoML libraries on a large open source AutoML benchmark under equal, or sometimes orders of magnitude smaller budget constraints.

A myriad of recent breakthroughs in hand-crafted neural architectures for visual recognition have highlighted the urgent need to explore hybrid architectures consisting of diversified building blocks. Meanwhile, neural architecture search methods are surging with an expectation to reduce human efforts. However, whether NAS methods can efficiently and effectively handle diversified search spaces with disparate candidates (e.g. CNNs and transformers) is still an open question. In this work, we present Block-wisely Self-supervised Neural Architecture Search (BossNAS), an unsupervised NAS method that addresses the problem of inaccurate architecture rating caused by large weight-sharing space and biased supervision in previous methods. More specifically, we factorize the search space into blocks and utilize a novel self-supervised training scheme, named ensemble bootstrapping, to train each block separately before searching them as a whole towards the population center. Additionally, we present HyTra search space, a fabric-like hybrid CNN-transformer search space with searchable down-sampling positions. On this challenging search space, our searched model, BossNet-T, achieves up to 82.5% accuracy on ImageNet, surpassing EfficientNet by 2.4% with comparable compute time. Moreover, our method achieves superior architecture rating accuracy with 0.78 and 0.76 Spearman correlation on the canonical MBConv search space with ImageNet and on NATS-Bench size search space with CIFAR-100, respectively, surpassing state-of-the-art NAS methods. Code: https://github.com/changlin31/BossNAS

Transfer learning with a small amount of target data is an effective and common approach to adapting a pre-trained model to distribution shifts. In some situations, target data labels may be expensive to obtain, so we may only have access to a limited number of target data points. To make the most of a very small target dataset, we propose a lightweight, sample-efficient approach that learns a diverse set of features and adapts to a target distribution by interpolating these features. Our approach, Project and Probe (Pro^2), first learns a linear projection that maps a pre-trained embedding onto orthogonal directions while being predictive of labels in the source dataset. The goal of this step is to learn a variety of predictive features, so that at least some of them remain useful after distribution shift. Pro^2 then learns a linear classifier on top of these projected features using a small target dataset. Theoretically, we find that Pro^2 results in more sample-efficient generalization by inducing a favorable bias-variance tradeoff. Our experiments on four datasets, with multiple distribution shift settings for each, show that Pro^2 improves performance by 5-15% when given limited target data compared to prior methods such as standard linear probing.

We investigate a general formulation for clustering and transductive few-shot learning, which integrates prototype-based objectives, Laplacian regularization and supervision constraints from a few labeled data points. We propose a concave-convex relaxation of the problem, and derive a computationally efficient block-coordinate bound optimizer, with convergence guarantee. At each iteration,our optimizer computes independent (parallel) updates for each point-to-cluster assignment. Therefore, it could be trivially distributed for large-scale clustering and few-shot tasks. Furthermore, we provides a thorough convergence analysis based on point-to-set maps. Were port comprehensive clustering and few-shot learning experiments over various data sets, showing that our method yields competitive performances, in term of accuracy and optimization quality, while scaling up to large problems. Using standard training on the base classes, without resorting to complex meta-learning and episodic-training strategies, our approach outperforms state-of-the-art few-shot methods by significant margins, across various models, settings and data sets. Surprisingly, we found that even standard clustering procedures (e.g., K-means), which correspond to particular, non-regularized cases of our general model, already achieve competitive performances in comparison to the state-of-the-art in few-shot learning. These surprising results point to the limitations of the current few-shot benchmarks, and question the viability of a large body of convoluted few-shot learning techniques in the recent literature.

Bayesian optimization (BO) has contributed greatly to improving model performance by suggesting promising hyperparameter configurations iteratively based on observations from multiple training trials. However, only partial knowledge (i.e., the measured performances of trained models and their hyperparameter configurations) from previous trials is transferred. On the other hand, Self-Distillation (SD) only transfers partial knowledge learned by the task model itself. To fully leverage the various knowledge gained from all training trials, we propose the BOSS framework, which combines BO and SD. BOSS suggests promising hyperparameter configurations through BO and carefully selects pre-trained models from previous trials for SD, which are otherwise abandoned in the conventional BO process. BOSS achieves significantly better performance than both BO and SD in a wide range of tasks including general image classification, learning with noisy labels, semi-supervised learning, and medical image analysis tasks.

Scaling the size of a model enhances its capabilities but significantly increases computation complexity. Mixture-of-Experts models (MoE) address the issue by allowing model size to scale up without substantially increasing training or inference costs. Despite their promising results, MoE models encounter several challenges. Primarily, for dynamic routing methods, the dispersion of training tokens across multiple experts can lead to underfitting, particularly for infrequent tokens. Additionally, while fixed routing methods can mitigate that issue, they compromise on the diversity of representations. In this paper, we propose MaskMoE, a method designed to enhance token-level learning by employing a routing masking technique within the Mixture-of-Experts model. MaskMoE is capable of maintaining representation diversity while achieving more comprehensive training. Experimental results demonstrate that our method outperforms previous dominant Mixture-of-Experts models in terms of both perplexity (PPL) and downstream task performance.

Empirical Risk Minimization (ERM) is fragile in scenarios with insufficient labeled samples. A vanilla extension of ERM to unlabeled samples is Entropy Minimization (EntMin), which employs the soft-labels of unlabeled samples to guide their learning. However, EntMin emphasizes prediction discriminability while neglecting prediction diversity. To alleviate this issue, in this paper, we rethink the guidance information to utilize unlabeled samples. By analyzing the learning objective of ERM, we find that the guidance information for labeled samples in a specific category is the corresponding label encoding. Inspired by this finding, we propose a Label-Encoding Risk Minimization (LERM). It first estimates the label encodings through prediction means of unlabeled samples and then aligns them with their corresponding ground-truth label encodings. As a result, the LERM ensures both prediction discriminability and diversity, and it can be integrated into existing methods as a plugin. Theoretically, we analyze the relationships between LERM and ERM as well as EntMin. Empirically, we verify the superiority of the LERM under several label insufficient scenarios. The codes are available at https://github.com/zhangyl660/LERM.

Averaging the parameters of models that have the same architecture and initialization can provide a means of combining their respective capabilities. In this paper, we take the perspective that this "merging" operation can be seen as choosing parameters that approximately maximize the joint likelihood of the posteriors of the models' parameters. Computing a simple average of the models' parameters therefore corresponds to making an isotropic Gaussian approximation to their posteriors. We develop an alternative merging procedure based on the Laplace approximation where we approximate each model's posterior as a Gaussian distribution whose precision matrix corresponds to its Fisher information. We first show that our "Fisher merging" technique provides a performance boost in settings where simple parameter averaging is currently used -- specifically, robust fine-tuning and model ensembling. Then, we compare merging to standard gradient-based transfer learning and demonstrate that merging enables a fundamentally different method for transferring capabilities across models. Specifically, we show that Fisher merging is competitive with gradient-based transfer learning approaches (while being significantly cheaper) in intermediate-task training and domain-adaptive pre-training. We also show that our merging procedure makes it possible to combine models in previously unexplored ways. We release our code to facilitate future research into methods for merging models.

We introduce TabRepo, a new dataset of tabular model evaluations and predictions. TabRepo contains the predictions and metrics of 1310 models evaluated on 200 classification and regression datasets. We illustrate the benefit of our dataset in multiple ways. First, we show that it allows to perform analysis such as comparing Hyperparameter Optimization against current AutoML systems while also considering ensembling at marginal cost by using precomputed model predictions. Second, we show that our dataset can be readily leveraged to perform transfer-learning. In particular, we show that applying standard transfer-learning techniques allows to outperform current state-of-the-art tabular systems in accuracy, runtime and latency.

Recent advances in Neural Architecture Search (NAS) such as one-shot NAS offer the ability to extract specialized hardware-aware sub-network configurations from a task-specific super-network. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still under-explored. Popular methods decouple the super-network training from the sub-network search and use performance predictors to reduce the computational burden of searching on different hardware platforms. We propose a flexible search framework that automatically and efficiently finds optimal sub-networks that are optimized for different performance metrics and hardware configurations. Specifically, we show how evolutionary algorithms can be paired with lightly trained objective predictors in an iterative cycle to accelerate architecture search in a multi-objective setting for various modalities including machine translation and image classification.

We argue that the theory and practice of diffusion-based generative models are currently unnecessarily convoluted and seek to remedy the situation by presenting a design space that clearly separates the concrete design choices. This lets us identify several changes to both the sampling and training processes, as well as preconditioning of the score networks. Together, our improvements yield new state-of-the-art FID of 1.79 for CIFAR-10 in a class-conditional setting and 1.97 in an unconditional setting, with much faster sampling (35 network evaluations per image) than prior designs. To further demonstrate their modular nature, we show that our design changes dramatically improve both the efficiency and quality obtainable with pre-trained score networks from previous work, including improving the FID of a previously trained ImageNet-64 model from 2.07 to near-SOTA 1.55, and after re-training with our proposed improvements to a new SOTA of 1.36.

This paper presents an innovative approach to enhancing few-shot learning by integrating data augmentation with model fine-tuning in a framework designed to tackle the challenges posed by small-sample data. Recognizing the critical limitations of traditional machine learning models that require large datasets-especially in fields such as drug discovery, target recognition, and malicious traffic detection-this study proposes a novel strategy that leverages Generative Adversarial Networks (GANs) and advanced optimization techniques to improve model performance with limited data. Specifically, the paper addresses the noise and bias issues introduced by data augmentation methods, contrasting them with model-based approaches, such as fine-tuning and metric learning, which rely heavily on related datasets. By combining Markov Chain Monte Carlo (MCMC) sampling and discriminative model ensemble strategies within a GAN framework, the proposed model adjusts generative and discriminative distributions to simulate a broader range of relevant data. Furthermore, it employs MHLoss and a reparameterized GAN ensemble to enhance stability and accelerate convergence, ultimately leading to improved classification performance on small-sample images and structured datasets. Results confirm that the MhERGAN algorithm developed in this research is highly effective for few-shot learning, offering a practical solution that bridges data scarcity with high-performing model adaptability and generalization.

Self-training is a well-known approach for semi-supervised learning. It consists of iteratively assigning pseudo-labels to unlabeled data for which the model is confident and treating them as labeled examples. For neural networks, softmax prediction probabilities are often used as a confidence measure, although they are known to be overconfident, even for wrong predictions. This phenomenon is particularly intensified in the presence of sample selection bias, i.e., when data labeling is subject to some constraint. To address this issue, we propose a novel confidence measure, called T-similarity, built upon the prediction diversity of an ensemble of linear classifiers. We provide the theoretical analysis of our approach by studying stationary points and describing the relationship between the diversity of the individual members and their performance. We empirically demonstrate the benefit of our confidence measure for three different pseudo-labeling policies on classification datasets of various data modalities. The code is available at https://github.com/ambroiseodt/tsim.

We introduce a graph-aware autoencoder ensemble framework, with associated formalisms and tooling, designed to facilitate deep learning for scholarship in the humanities. By composing sub-architectures to produce a model isomorphic to a humanistic domain we maintain interpretability while providing function signatures for each sub-architectural choice, allowing both traditional and computational researchers to collaborate without disrupting established practices. We illustrate a practical application of our approach to a historical study of the American post-Atlantic slave trade, and make several specific technical contributions: a novel hybrid graph-convolutional autoencoder mechanism, batching policies for common graph topologies, and masking techniques for particular use-cases. The effectiveness of the framework for broadening participation of diverse domains is demonstrated by a growing suite of two dozen studies, both collaborations with humanists and established tasks from machine learning literature, spanning a variety of fields and data modalities. We make performance comparisons of several different architectural choices and conclude with an ambitious list of imminent next steps for this research.

Bagging is an important technique for stabilizing machine learning models. In this paper, we derive a finite-sample guarantee on the stability of bagging for any model. Our result places no assumptions on the distribution of the data, on the properties of the base algorithm, or on the dimensionality of the covariates. Our guarantee applies to many variants of bagging and is optimal up to a constant. Empirical results validate our findings, showing that bagging successfully stabilizes even highly unstable base algorithms.

To achieve the highest perceptual quality, state-of-the-art diffusion models are optimized with objectives that typically look very different from the maximum likelihood and the Evidence Lower Bound (ELBO) objectives. In this work, we reveal that diffusion model objectives are actually closely related to the ELBO. Specifically, we show that all commonly used diffusion model objectives equate to a weighted integral of ELBOs over different noise levels, where the weighting depends on the specific objective used. Under the condition of monotonic weighting, the connection is even closer: the diffusion objective then equals the ELBO, combined with simple data augmentation, namely Gaussian noise perturbation. We show that this condition holds for a number of state-of-the-art diffusion models. In experiments, we explore new monotonic weightings and demonstrate their effectiveness, achieving state-of-the-art FID scores on the high-resolution ImageNet benchmark.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

To plan and optimize energy storage demands that account for Li-ion battery aging dynamics, techniques need to be developed to diagnose battery internal states accurately and rapidly. This study seeks to reduce the computational resources needed to determine a battery's internal states by replacing physics-based Li-ion battery models -- such as the single-particle model (SPM) and the pseudo-2D (P2D) model -- with a physics-informed neural network (PINN) surrogate. The surrogate model makes high-throughput techniques, such as Bayesian calibration, tractable to determine battery internal parameters from voltage responses. This manuscript is the first of a two-part series that introduces PINN surrogates of Li-ion battery models for parameter inference (i.e., state-of-health diagnostics). In this first part, a method is presented for constructing a PINN surrogate of the SPM. A multi-fidelity hierarchical training, where several neural nets are trained with multiple physics-loss fidelities is shown to significantly improve the surrogate accuracy when only training on the governing equation residuals. The implementation is made available in a companion repository (https://github.com/NREL/pinnstripes). The techniques used to develop a PINN surrogate of the SPM are extended in Part II for the PINN surrogate for the P2D battery model, and explore the Bayesian calibration capabilities of both surrogates.

Time-dependent partial differential equations (PDEs) are ubiquitous in science and engineering. Recently, mostly due to the high computational cost of traditional solution techniques, deep neural network based surrogates have gained increased interest. The practical utility of such neural PDE solvers relies on their ability to provide accurate, stable predictions over long time horizons, which is a notoriously hard problem. In this work, we present a large-scale analysis of common temporal rollout strategies, identifying the neglect of non-dominant spatial frequency information, often associated with high frequencies in PDE solutions, as the primary pitfall limiting stable, accurate rollout performance. Based on these insights, we draw inspiration from recent advances in diffusion models to introduce PDE-Refiner; a novel model class that enables more accurate modeling of all frequency components via a multistep refinement process. We validate PDE-Refiner on challenging benchmarks of complex fluid dynamics, demonstrating stable and accurate rollouts that consistently outperform state-of-the-art models, including neural, numerical, and hybrid neural-numerical architectures. We further demonstrate that PDE-Refiner greatly enhances data efficiency, since the denoising objective implicitly induces a novel form of spectral data augmentation. Finally, PDE-Refiner's connection to diffusion models enables an accurate and efficient assessment of the model's predictive uncertainty, allowing us to estimate when the surrogate becomes inaccurate.

Internal features from large-scale pre-trained diffusion models have recently been established as powerful semantic descriptors for a wide range of downstream tasks. Works that use these features generally need to add noise to images before passing them through the model to obtain the semantic features, as the models do not offer the most useful features when given images with little to no noise. We show that this noise has a critical impact on the usefulness of these features that cannot be remedied by ensembling with different random noises. We address this issue by introducing a lightweight, unsupervised fine-tuning method that enables diffusion backbones to provide high-quality, noise-free semantic features. We show that these features readily outperform previous diffusion features by a wide margin in a wide variety of extraction setups and downstream tasks, offering better performance than even ensemble-based methods at a fraction of the cost.

The rise in internet usage has led to the generation of massive amounts of data, resulting in the adoption of various supervised and semi-supervised machine learning algorithms, which can effectively utilize the colossal amount of data to train models. However, before deploying these models in the real world, these must be strictly evaluated on performance measures like worst-case recall and satisfy constraints such as fairness. We find that current state-of-the-art empirical techniques offer sub-optimal performance on these practical, non-decomposable performance objectives. On the other hand, the theoretical techniques necessitate training a new model from scratch for each performance objective. To bridge the gap, we propose SelMix, a selective mixup-based inexpensive fine-tuning technique for pre-trained models, to optimize for the desired objective. The core idea of our framework is to determine a sampling distribution to perform a mixup of features between samples from particular classes such that it optimizes the given objective. We comprehensively evaluate our technique against the existing empirical and theoretically principled methods on standard benchmark datasets for imbalanced classification. We find that proposed SelMix fine-tuning significantly improves the performance for various practical non-decomposable objectives across benchmarks.

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal hyper-parameters during an iterative sequential process. However, most of the Bayesian Optimization algorithms are designed to select models for effectiveness only and ignore the important issue of model training efficiency. Given that both model effectiveness and training time are important for real-world applications, models selected for effectiveness may not meet the strict training time requirements necessary to deploy in a production environment. In this work, we present a unified Bayesian Optimization framework for jointly optimizing models for both prediction effectiveness and training efficiency. We propose an objective that captures the tradeoff between these two metrics and demonstrate how we can jointly optimize them in a principled Bayesian Optimization framework. Experiments on model selection for recommendation tasks indicate models selected this way significantly improves model training efficiency while maintaining strong effectiveness as compared to state-of-the-art Bayesian Optimization algorithms.

The optimization of expensive-to-evaluate black-box functions is prevalent in various scientific disciplines. Bayesian optimization is an automatic, general and sample-efficient method to solve these problems with minimal knowledge of the underlying function dynamics. However, the ability of Bayesian optimization to incorporate prior knowledge or beliefs about the function at hand in order to accelerate the optimization is limited, which reduces its appeal for knowledgeable practitioners with tight budgets. To allow domain experts to customize the optimization routine, we propose ColaBO, the first Bayesian-principled framework for incorporating prior beliefs beyond the typical kernel structure, such as the likely location of the optimizer or the optimal value. The generality of ColaBO makes it applicable across different Monte Carlo acquisition functions and types of user beliefs. We empirically demonstrate ColaBO's ability to substantially accelerate optimization when the prior information is accurate, and to retain approximately default performance when it is misleading.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

We introduce a boosting algorithm to pre-process data for fairness. Starting from an initial fair but inaccurate distribution, our approach shifts towards better data fitting while still ensuring a minimal fairness guarantee. To do so, it learns the sufficient statistics of an exponential family with boosting-compliant convergence. Importantly, we are able to theoretically prove that the learned distribution will have a representation rate and statistical rate data fairness guarantee. Unlike recent optimization based pre-processing methods, our approach can be easily adapted for continuous domain features. Furthermore, when the weak learners are specified to be decision trees, the sufficient statistics of the learned distribution can be examined to provide clues on sources of (un)fairness. Empirical results are present to display the quality of result on real-world data.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

Sparse mixture of experts (SMoE) is an effective solution for scaling up model capacity without increasing the computational costs. A crucial component of SMoE is the router, responsible for directing the input to relevant experts; however, it also presents a major weakness, leading to routing inconsistencies and representation collapse issues. Instead of fixing the router like previous works, we propose an alternative that assigns experts to input via indirection, which employs the discrete representation of input that points to the expert. The discrete representations are learnt via vector quantization, resulting in a new architecture dubbed Vector-Quantized Mixture of Experts (VQMoE). We provide theoretical support and empirical evidence demonstrating the VQMoE's ability to overcome the challenges present in traditional routers. Through extensive evaluations on both large language models and vision tasks for pre-training and fine-tuning, we show that VQMoE achieves a 28% improvement in robustness compared to other SMoE routing methods, while maintaining strong performance in fine-tuning tasks.

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

A major goal of unsupervised learning is to discover data representations that are useful for subsequent tasks, without access to supervised labels during training. Typically, this involves minimizing a surrogate objective, such as the negative log likelihood of a generative model, with the hope that representations useful for subsequent tasks will arise as a side effect. In this work, we propose instead to directly target later desired tasks by meta-learning an unsupervised learning rule which leads to representations useful for those tasks. Specifically, we target semi-supervised classification performance, and we meta-learn an algorithm -- an unsupervised weight update rule -- that produces representations useful for this task. Additionally, we constrain our unsupervised update rule to a be a biologically-motivated, neuron-local function, which enables it to generalize to different neural network architectures, datasets, and data modalities. We show that the meta-learned update rule produces useful features and sometimes outperforms existing unsupervised learning techniques. We further show that the meta-learned unsupervised update rule generalizes to train networks with different widths, depths, and nonlinearities. It also generalizes to train on data with randomly permuted input dimensions and even generalizes from image datasets to a text task.

Hyperparameter tuning of deep learning models can lead to order-of-magnitude performance gains for the same amount of compute. Despite this, systematic tuning is uncommon, particularly for large models, which are expensive to evaluate and tend to have many hyperparameters, necessitating difficult judgment calls about tradeoffs, budgets, and search bounds. To address these issues and propose a practical method for robustly tuning large models, we present Cost-Aware Pareto Region Bayesian Search (CARBS), a Bayesian optimization algorithm that performs local search around the performance-cost Pareto frontier. CARBS does well even in unbounded search spaces with many hyperparameters, learns scaling relationships so that it can tune models even as they are scaled up, and automates much of the "black magic" of tuning. Among our results, we effectively solve the entire ProcGen benchmark just by tuning a simple baseline (PPO, as provided in the original ProcGen paper). We also reproduce the model size vs. training tokens scaling result from the Chinchilla project (Hoffmann et al. 2022), while simultaneously discovering scaling laws for every other hyperparameter, via an easy automated process that uses significantly less compute and is applicable to any deep learning problem (not just language models).

Recent advances in Neural Architecture Search (NAS) which extract specialized hardware-aware configurations (a.k.a. "sub-networks") from a hardware-agnostic "super-network" have become increasingly popular. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still largely under-explored. For example, some recent network morphism techniques allow a super-network to be trained once and then have hardware-specific networks extracted from it as needed. These methods decouple the super-network training from the sub-network search and thus decrease the computational burden of specializing to different hardware platforms. We propose a comprehensive system that automatically and efficiently finds sub-networks from a pre-trained super-network that are optimized to different performance metrics and hardware configurations. By combining novel search tactics and algorithms with intelligent use of predictors, we significantly decrease the time needed to find optimal sub-networks from a given super-network. Further, our approach does not require the super-network to be refined for the target task a priori, thus allowing it to interface with any super-network. We demonstrate through extensive experiments that our system works seamlessly with existing state-of-the-art super-network training methods in multiple domains. Moreover, we show how novel search tactics paired with evolutionary algorithms can accelerate the search process for ResNet50, MobileNetV3 and Transformer while maintaining objective space Pareto front diversity and demonstrate an 8x faster search result than the state-of-the-art Bayesian optimization WeakNAS approach.

Policy-based reinforcement learning algorithms are widely used in various fields. Among them, mainstream policy optimization algorithms such as TRPO and PPO introduce importance sampling into policy iteration, which allows the reuse of historical data. However, this can also lead to a high variance of the surrogate objective and indirectly affects the stability and convergence of the algorithm. In this paper, we first derived an upper bound of the surrogate objective variance, which can grow quadratically with the increase of the surrogate objective. Next, we proposed the dropout technique to avoid the excessive increase of the surrogate objective variance caused by importance sampling. Then, we introduced a general reinforcement learning framework applicable to mainstream policy optimization methods, and applied the dropout technique to the PPO algorithm to obtain the D-PPO variant. Finally, we conduct comparative experiments between D-PPO and PPO algorithms in the Atari 2600 environment, and the results show that D-PPO achieved significant performance improvements compared to PPO, and effectively limited the excessive increase of the surrogate objective variance during training.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.