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Mar 18

Sparse Concept Coded Tetrolet Transform for Unconstrained Odia Character Recognition

Feature representation in the form of spatio-spectral decomposition is one of the robust techniques adopted in automatic handwritten character recognition systems. In this regard, we propose a new image representation approach for unconstrained handwritten alphanumeric characters using sparse concept coded Tetrolets. Tetrolets, which does not use fixed dyadic square blocks for spectral decomposition like conventional wavelets, preserve the localized variations in handwritings by adopting tetrominoes those capture the shape geometry. The sparse concept coding of low entropy Tetrolet representation is found to extract the important hidden information (concept) for superior pattern discrimination. Large scale experimentation using ten databases in six different scripts (Bangla, Devanagari, Odia, English, Arabic and Telugu) has been performed. The proposed feature representation along with standard classifiers such as random forest, support vector machine (SVM), nearest neighbor and modified quadratic discriminant function (MQDF) is found to achieve state-of-the-art recognition performance in all the databases, viz. 99.40% (MNIST); 98.72% and 93.24% (IITBBS); 99.38% and 99.22% (ISI Kolkata). The proposed OCR system is shown to perform better than other sparse based techniques such as PCA, SparsePCA and SparseLDA, as well as better than existing transforms (Wavelet, Slantlet and Stockwell).

Require Process Control? LSTMc is all you need!

Over the past three decades, numerous controllers have been developed to regulate complex chemical processes, but they have certain limitations. Traditional PI/PID controllers often require customized tuning for various set-point scenarios. On the other hand, MPC frameworks involve resource-intensive steps, and the utilization of black-box machine learning (ML) models can lead to issues such as local minima and infeasibility. Thus, there is a need for an alternative controller paradigm that combines the simplicity of a PI controller with the grade-to-grade (G2G) transferability of an MPC approach. To this end, we developed a novel LSTM controller (LSTMc) as a model-free data-driven controller framework. The LSTMc considers an augmented input tensor that incorporates information on state evolution and error dynamics for the current and previous W time steps, to predict the manipulated input at the next step (u_{t+1}). To demonstrate LSTMc, batch crystallization of dextrose was taken as a representative case study. The desired output for set-point tracking was the mean crystal size (L), with the manipulated input being the jacket temperature (T_j). Extensive training data, encompassing 7000+ different operating conditions, was compiled to ensure comprehensive training of LSTMc across a wide state space region. For comparison, we also designed a PI controller and an LSTM-MPC for different set-point tracking cases. The results consistently showed that LSTMc achieved the lowest set-point deviation (<2\%), three times lower than the MPC. Remarkably, LSTMc maintained this superior performance across all set points, even when sensor measurements contained noise levels of 10\% to 15\%. In summary, by effectively leveraging process data and utilizing sequential ML models, LSTMc offers a superior controller design approach.

Minimum Entropy Coupling with Bottleneck

This paper investigates a novel lossy compression framework operating under logarithmic loss, designed to handle situations where the reconstruction distribution diverges from the source distribution. This framework is especially relevant for applications that require joint compression and retrieval, and in scenarios involving distributional shifts due to processing. We show that the proposed formulation extends the classical minimum entropy coupling framework by integrating a bottleneck, allowing for a controlled degree of stochasticity in the coupling. We explore the decomposition of the Minimum Entropy Coupling with Bottleneck (MEC-B) into two distinct optimization problems: Entropy-Bounded Information Maximization (EBIM) for the encoder, and Minimum Entropy Coupling (MEC) for the decoder. Through extensive analysis, we provide a greedy algorithm for EBIM with guaranteed performance, and characterize the optimal solution near functional mappings, yielding significant theoretical insights into the structural complexity of this problem. Furthermore, we illustrate the practical application of MEC-B through experiments in Markov Coding Games (MCGs) under rate limits. These games simulate a communication scenario within a Markov Decision Process, where an agent must transmit a compressed message from a sender to a receiver through its actions. Our experiments highlight the trade-offs between MDP rewards and receiver accuracy across various compression rates, showcasing the efficacy of our method compared to conventional compression baseline.

TACO: Temporal Latent Action-Driven Contrastive Loss for Visual Reinforcement Learning

Despite recent progress in reinforcement learning (RL) from raw pixel data, sample inefficiency continues to present a substantial obstacle. Prior works have attempted to address this challenge by creating self-supervised auxiliary tasks, aiming to enrich the agent's learned representations with control-relevant information for future state prediction. However, these objectives are often insufficient to learn representations that can represent the optimal policy or value function, and they often consider tasks with small, abstract discrete action spaces and thus overlook the importance of action representation learning in continuous control. In this paper, we introduce TACO: Temporal Action-driven Contrastive Learning, a simple yet powerful temporal contrastive learning approach that facilitates the concurrent acquisition of latent state and action representations for agents. TACO simultaneously learns a state and an action representation by optimizing the mutual information between representations of current states paired with action sequences and representations of the corresponding future states. Theoretically, TACO can be shown to learn state and action representations that encompass sufficient information for control, thereby improving sample efficiency. For online RL, TACO achieves 40% performance boost after one million environment interaction steps on average across nine challenging visual continuous control tasks from Deepmind Control Suite. In addition, we show that TACO can also serve as a plug-and-play module adding to existing offline visual RL methods to establish the new state-of-the-art performance for offline visual RL across offline datasets with varying quality.

Entropy is not Enough for Test-Time Adaptation: From the Perspective of Disentangled Factors

Test-time adaptation (TTA) fine-tunes pre-trained deep neural networks for unseen test data. The primary challenge of TTA is limited access to the entire test dataset during online updates, causing error accumulation. To mitigate it, TTA methods have utilized the model output's entropy as a confidence metric that aims to determine which samples have a lower likelihood of causing error. Through experimental studies, however, we observed the unreliability of entropy as a confidence metric for TTA under biased scenarios and theoretically revealed that it stems from the neglect of the influence of latent disentangled factors of data on predictions. Building upon these findings, we introduce a novel TTA method named Destroy Your Object (DeYO), which leverages a newly proposed confidence metric named Pseudo-Label Probability Difference (PLPD). PLPD quantifies the influence of the shape of an object on prediction by measuring the difference between predictions before and after applying an object-destructive transformation. DeYO consists of sample selection and sample weighting, which employ entropy and PLPD concurrently. For robust adaptation, DeYO prioritizes samples that dominantly incorporate shape information when making predictions. Our extensive experiments demonstrate the consistent superiority of DeYO over baseline methods across various scenarios, including biased and wild. Project page is publicly available at https://whitesnowdrop.github.io/DeYO/.

INFOrmation Prioritization through EmPOWERment in Visual Model-Based RL

Model-based reinforcement learning (RL) algorithms designed for handling complex visual observations typically learn some sort of latent state representation, either explicitly or implicitly. Standard methods of this sort do not distinguish between functionally relevant aspects of the state and irrelevant distractors, instead aiming to represent all available information equally. We propose a modified objective for model-based RL that, in combination with mutual information maximization, allows us to learn representations and dynamics for visual model-based RL without reconstruction in a way that explicitly prioritizes functionally relevant factors. The key principle behind our design is to integrate a term inspired by variational empowerment into a state-space model based on mutual information. This term prioritizes information that is correlated with action, thus ensuring that functionally relevant factors are captured first. Furthermore, the same empowerment term also promotes faster exploration during the RL process, especially for sparse-reward tasks where the reward signal is insufficient to drive exploration in the early stages of learning. We evaluate the approach on a suite of vision-based robot control tasks with natural video backgrounds, and show that the proposed prioritized information objective outperforms state-of-the-art model based RL approaches with higher sample efficiency and episodic returns. https://sites.google.com/view/information-empowerment

Entropy-Guided Attention for Private LLMs

The pervasiveness of proprietary language models has raised critical privacy concerns, necessitating advancements in private inference (PI), where computations are performed directly on encrypted data without revealing users' sensitive information. While PI offers a promising solution, its practical deployment is hindered by substantial communication and latency overheads, primarily stemming from nonlinear operations. To address this, we introduce an information-theoretic framework to characterize the role of nonlinearities in decoder-only language models, laying a principled foundation for optimizing transformer-architectures tailored to the demands of PI. By leveraging Shannon's entropy as a quantitative measure, we uncover the previously unexplored dual significance of nonlinearities: beyond ensuring training stability, they are crucial for maintaining attention head diversity. Specifically, we find that their removal triggers two critical failure modes: {\em entropy collapse} in deeper layers that destabilizes training, and {\em entropic overload} in earlier layers that leads to under-utilization of Multi-Head Attention's (MHA) representational capacity. We propose an entropy-guided attention mechanism paired with a novel entropy regularization technique to mitigate entropic overload. Additionally, we explore PI-friendly alternatives to layer normalization for preventing entropy collapse and stabilizing the training of LLMs with reduced-nonlinearities. Our study bridges the gap between information theory and architectural design, establishing entropy dynamics as a principled guide for developing efficient PI architectures. The code and implementation are available at https://github.com/Nandan91/entropy-guided-attention-llm{entropy-guided-llm}.

LDMol: Text-Conditioned Molecule Diffusion Model Leveraging Chemically Informative Latent Space

With the emergence of diffusion models as the frontline of generative models, many researchers have proposed molecule generation techniques using conditional diffusion models. However, due to the fundamental nature of a molecule, which carries highly entangled correlations within a small number of atoms and bonds, it becomes difficult for a model to connect raw data with the conditions when the conditions become more complex as natural language. To address this, here we present a novel latent diffusion model dubbed LDMol, which enables a natural text-conditioned molecule generation. Specifically, LDMol is composed of three building blocks: a molecule encoder that produces a chemically informative feature space, a natural language-conditioned latent diffusion model using a Diffusion Transformer (DiT), and an autoregressive decoder for molecule re. In particular, recognizing that multiple SMILES notations can represent the same molecule, we employ a contrastive learning strategy to extract the chemical informative feature space. LDMol not only beats the existing baselines on the text-to-molecule generation benchmark but is also capable of zero-shot inference with unseen scenarios. Furthermore, we show that LDMol can be applied to downstream tasks such as molecule-to-text retrieval and text-driven molecule editing, demonstrating its versatility as a diffusion model.

Towards Principled Representation Learning from Videos for Reinforcement Learning

We study pre-training representations for decision-making using video data, which is abundantly available for tasks such as game agents and software testing. Even though significant empirical advances have been made on this problem, a theoretical understanding remains absent. We initiate the theoretical investigation into principled approaches for representation learning and focus on learning the latent state representations of the underlying MDP using video data. We study two types of settings: one where there is iid noise in the observation, and a more challenging setting where there is also the presence of exogenous noise, which is non-iid noise that is temporally correlated, such as the motion of people or cars in the background. We study three commonly used approaches: autoencoding, temporal contrastive learning, and forward modeling. We prove upper bounds for temporal contrastive learning and forward modeling in the presence of only iid noise. We show that these approaches can learn the latent state and use it to do efficient downstream RL with polynomial sample complexity. When exogenous noise is also present, we establish a lower bound result showing that the sample complexity of learning from video data can be exponentially worse than learning from action-labeled trajectory data. This partially explains why reinforcement learning with video pre-training is hard. We evaluate these representational learning methods in two visual domains, yielding results that are consistent with our theoretical findings.

Generative Discovery of Novel Chemical Designs using Diffusion Modeling and Transformer Deep Neural Networks with Application to Deep Eutectic Solvents

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

Optimal decision making in robotic assembly and other trial-and-error tasks

Uncertainty in perception, actuation, and the environment often require multiple attempts for a robotic task to be successful. We study a class of problems providing (1) low-entropy indicators of terminal success / failure, and (2) unreliable (high-entropy) data to predict the final outcome of an ongoing task. Examples include a robot trying to connect with a charging station, parallel parking, or assembling a tightly-fitting part. The ability to restart after predicting failure early, versus simply running to failure, can significantly decrease the makespan, that is, the total time to completion, with the drawback of potentially short-cutting an otherwise successful operation. Assuming task running times to be Poisson distributed, and using a Markov Jump process to capture the dynamics of the underlying Markov Decision Process, we derive a closed form solution that predicts makespan based on the confusion matrix of the failure predictor. This allows the robot to learn failure prediction in a production environment, and only adopt a preemptive policy when it actually saves time. We demonstrate this approach using a robotic peg-in-hole assembly problem using a real robotic system. Failures are predicted by a dilated convolutional network based on force-torque data, showing an average makespan reduction from 101s to 81s (N=120, p<0.05). We posit that the proposed algorithm generalizes to any robotic behavior with an unambiguous terminal reward, with wide ranging applications on how robots can learn and improve their behaviors in the wild.

Hopfield Networks is All You Need

We introduce a modern Hopfield network with continuous states and a corresponding update rule. The new Hopfield network can store exponentially (with the dimension of the associative space) many patterns, retrieves the pattern with one update, and has exponentially small retrieval errors. It has three types of energy minima (fixed points of the update): (1) global fixed point averaging over all patterns, (2) metastable states averaging over a subset of patterns, and (3) fixed points which store a single pattern. The new update rule is equivalent to the attention mechanism used in transformers. This equivalence enables a characterization of the heads of transformer models. These heads perform in the first layers preferably global averaging and in higher layers partial averaging via metastable states. The new modern Hopfield network can be integrated into deep learning architectures as layers to allow the storage of and access to raw input data, intermediate results, or learned prototypes. These Hopfield layers enable new ways of deep learning, beyond fully-connected, convolutional, or recurrent networks, and provide pooling, memory, association, and attention mechanisms. We demonstrate the broad applicability of the Hopfield layers across various domains. Hopfield layers improved state-of-the-art on three out of four considered multiple instance learning problems as well as on immune repertoire classification with several hundreds of thousands of instances. On the UCI benchmark collections of small classification tasks, where deep learning methods typically struggle, Hopfield layers yielded a new state-of-the-art when compared to different machine learning methods. Finally, Hopfield layers achieved state-of-the-art on two drug design datasets. The implementation is available at: https://github.com/ml-jku/hopfield-layers

Stabilizing Transformer Training by Preventing Attention Entropy Collapse

Training stability is of great importance to Transformers. In this work, we investigate the training dynamics of Transformers by examining the evolution of the attention layers. In particular, we track the attention entropy for each attention head during the course of training, which is a proxy for model sharpness. We identify a common pattern across different architectures and tasks, where low attention entropy is accompanied by high training instability, which can take the form of oscillating loss or divergence. We denote the pathologically low attention entropy, corresponding to highly concentrated attention scores, as entropy collapse. As a remedy, we propose sigmaReparam, a simple and efficient solution where we reparametrize all linear layers with spectral normalization and an additional learned scalar. We demonstrate that the proposed reparameterization successfully prevents entropy collapse in the attention layers, promoting more stable training. Additionally, we prove a tight lower bound of the attention entropy, which decreases exponentially fast with the spectral norm of the attention logits, providing additional motivation for our approach. We conduct experiments with sigmaReparam on image classification, image self-supervised learning, machine translation, automatic speech recognition, and language modeling tasks, across Transformer architectures. We show that sigmaReparam provides stability and robustness with respect to the choice of hyperparameters, going so far as enabling training (a) a Vision Transformer to competitive performance without warmup, weight decay, layer normalization or adaptive optimizers; (b) deep architectures in machine translation and (c) speech recognition to competitive performance without warmup and adaptive optimizers.

Forecasting Thermoacoustic Instabilities in Liquid Propellant Rocket Engines Using Multimodal Bayesian Deep Learning

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.

What's the Magic Word? A Control Theory of LLM Prompting

Prompt engineering is crucial for deploying LLMs but is poorly understood mathematically. We formalize LLM systems as a class of discrete stochastic dynamical systems to explore prompt engineering through the lens of control theory. We investigate the reachable set of output token sequences R_y(mathbf x_0) for which there exists a control input sequence mathbf u for each mathbf y in R_y(mathbf x_0) that steers the LLM to output mathbf y from initial state sequence mathbf x_0. We offer analytic analysis on the limitations on the controllability of self-attention in terms of reachable set, where we prove an upper bound on the reachable set of outputs R_y(mathbf x_0) as a function of the singular values of the parameter matrices. We present complementary empirical analysis on the controllability of a panel of LLMs, including Falcon-7b, Llama-7b, and Falcon-40b. Our results demonstrate a lower bound on the reachable set of outputs R_y(mathbf x_0) w.r.t. initial state sequences mathbf x_0 sampled from the Wikitext dataset. We find that the correct next Wikitext token following sequence mathbf x_0 is reachable over 97% of the time with prompts of kleq 10 tokens. We also establish that the top 75 most likely next tokens, as estimated by the LLM itself, are reachable at least 85% of the time with prompts of kleq 10 tokens. Intriguingly, short prompt sequences can dramatically alter the likelihood of specific outputs, even making the least likely tokens become the most likely ones. This control-centric analysis of LLMs demonstrates the significant and poorly understood role of input sequences in steering output probabilities, offering a foundational perspective for enhancing language model system capabilities.

Cauchy-Schwarz Divergence Information Bottleneck for Regression

The information bottleneck (IB) approach is popular to improve the generalization, robustness and explainability of deep neural networks. Essentially, it aims to find a minimum sufficient representation t by striking a trade-off between a compression term I(x;t) and a prediction term I(y;t), where I(cdot;cdot) refers to the mutual information (MI). MI is for the IB for the most part expressed in terms of the Kullback-Leibler (KL) divergence, which in the regression case corresponds to prediction based on mean squared error (MSE) loss with Gaussian assumption and compression approximated by variational inference. In this paper, we study the IB principle for the regression problem and develop a new way to parameterize the IB with deep neural networks by exploiting favorable properties of the Cauchy-Schwarz (CS) divergence. By doing so, we move away from MSE-based regression and ease estimation by avoiding variational approximations or distributional assumptions. We investigate the improved generalization ability of our proposed CS-IB and demonstrate strong adversarial robustness guarantees. We demonstrate its superior performance on six real-world regression tasks over other popular deep IB approaches. We additionally observe that the solutions discovered by CS-IB always achieve the best trade-off between prediction accuracy and compression ratio in the information plane. The code is available at https://github.com/SJYuCNEL/Cauchy-Schwarz-Information-Bottleneck.

Towards Open-Set Test-Time Adaptation Utilizing the Wisdom of Crowds in Entropy Minimization

Test-time adaptation (TTA) methods, which generally rely on the model's predictions (e.g., entropy minimization) to adapt the source pretrained model to the unlabeled target domain, suffer from noisy signals originating from 1) incorrect or 2) open-set predictions. Long-term stable adaptation is hampered by such noisy signals, so training models without such error accumulation is crucial for practical TTA. To address these issues, including open-set TTA, we propose a simple yet effective sample selection method inspired by the following crucial empirical finding. While entropy minimization compels the model to increase the probability of its predicted label (i.e., confidence values), we found that noisy samples rather show decreased confidence values. To be more specific, entropy minimization attempts to raise the confidence values of an individual sample's prediction, but individual confidence values may rise or fall due to the influence of signals from numerous other predictions (i.e., wisdom of crowds). Due to this fact, noisy signals misaligned with such 'wisdom of crowds', generally found in the correct signals, fail to raise the individual confidence values of wrong samples, despite attempts to increase them. Based on such findings, we filter out the samples whose confidence values are lower in the adapted model than in the original model, as they are likely to be noisy. Our method is widely applicable to existing TTA methods and improves their long-term adaptation performance in both image classification (e.g., 49.4% reduced error rates with TENT) and semantic segmentation (e.g., 11.7% gain in mIoU with TENT).

Swing Distillation: A Privacy-Preserving Knowledge Distillation Framework

Knowledge distillation (KD) has been widely used for model compression and knowledge transfer. Typically, a big teacher model trained on sufficient data transfers knowledge to a small student model. However, despite the success of KD, little effort has been made to study whether KD leaks the training data of the teacher model. In this paper, we experimentally reveal that KD suffers from the risk of privacy leakage. To alleviate this issue, we propose a novel knowledge distillation method, swing distillation, which can effectively protect the private information of the teacher model from flowing to the student model. In our framework, the temperature coefficient is dynamically and adaptively adjusted according to the degree of private information contained in the data, rather than a predefined constant hyperparameter. It assigns different temperatures to tokens according to the likelihood that a token in a position contains private information. In addition, we inject noise into soft targets provided to the student model, in order to avoid unshielded knowledge transfer. Experiments on multiple datasets and tasks demonstrate that the proposed swing distillation can significantly reduce (by over 80% in terms of canary exposure) the risk of privacy leakage in comparison to KD with competitive or better performance. Furthermore, swing distillation is robust against the increasing privacy budget.

Lucy-SKG: Learning to Play Rocket League Efficiently Using Deep Reinforcement Learning

A successful tactic that is followed by the scientific community for advancing AI is to treat games as problems, which has been proven to lead to various breakthroughs. We adapt this strategy in order to study Rocket League, a widely popular but rather under-explored 3D multiplayer video game with a distinct physics engine and complex dynamics that pose a significant challenge in developing efficient and high-performance game-playing agents. In this paper, we present Lucy-SKG, a Reinforcement Learning-based model that learned how to play Rocket League in a sample-efficient manner, outperforming by a notable margin the two highest-ranking bots in this game, namely Necto (2022 bot champion) and its successor Nexto, thus becoming a state-of-the-art agent. Our contributions include: a) the development of a reward analysis and visualization library, b) novel parameterizable reward shape functions that capture the utility of complex reward types via our proposed Kinesthetic Reward Combination (KRC) technique, and c) design of auxiliary neural architectures for training on reward prediction and state representation tasks in an on-policy fashion for enhanced efficiency in learning speed and performance. By performing thorough ablation studies for each component of Lucy-SKG, we showed their independent effectiveness in overall performance. In doing so, we demonstrate the prospects and challenges of using sample-efficient Reinforcement Learning techniques for controlling complex dynamical systems under competitive team-based multiplayer conditions.

Using Degeneracy in the Loss Landscape for Mechanistic Interpretability

Mechanistic Interpretability aims to reverse engineer the algorithms implemented by neural networks by studying their weights and activations. An obstacle to reverse engineering neural networks is that many of the parameters inside a network are not involved in the computation being implemented by the network. These degenerate parameters may obfuscate internal structure. Singular learning theory teaches us that neural network parameterizations are biased towards being more degenerate, and parameterizations with more degeneracy are likely to generalize further. We identify 3 ways that network parameters can be degenerate: linear dependence between activations in a layer; linear dependence between gradients passed back to a layer; ReLUs which fire on the same subset of datapoints. We also present a heuristic argument that modular networks are likely to be more degenerate, and we develop a metric for identifying modules in a network that is based on this argument. We propose that if we can represent a neural network in a way that is invariant to reparameterizations that exploit the degeneracies, then this representation is likely to be more interpretable, and we provide some evidence that such a representation is likely to have sparser interactions. We introduce the Interaction Basis, a tractable technique to obtain a representation that is invariant to degeneracies from linear dependence of activations or Jacobians.

SINDy-RL: Interpretable and Efficient Model-Based Reinforcement Learning

Deep reinforcement learning (DRL) has shown significant promise for uncovering sophisticated control policies that interact in environments with complicated dynamics, such as stabilizing the magnetohydrodynamics of a tokamak fusion reactor or minimizing the drag force exerted on an object in a fluid flow. However, these algorithms require an abundance of training examples and may become prohibitively expensive for many applications. In addition, the reliance on deep neural networks often results in an uninterpretable, black-box policy that may be too computationally expensive to use with certain embedded systems. Recent advances in sparse dictionary learning, such as the sparse identification of nonlinear dynamics (SINDy), have shown promise for creating efficient and interpretable data-driven models in the low-data regime. In this work we introduce SINDy-RL, a unifying framework for combining SINDy and DRL to create efficient, interpretable, and trustworthy representations of the dynamics model, reward function, and control policy. We demonstrate the effectiveness of our approaches on benchmark control environments and challenging fluids problems. SINDy-RL achieves comparable performance to state-of-the-art DRL algorithms using significantly fewer interactions in the environment and results in an interpretable control policy orders of magnitude smaller than a deep neural network policy.

A Neural PDE Solver with Temporal Stencil Modeling

Numerical simulation of non-linear partial differential equations plays a crucial role in modeling physical science and engineering phenomena, such as weather, climate, and aerodynamics. Recent Machine Learning (ML) models trained on low-resolution spatio-temporal signals have shown new promises in capturing important dynamics in high-resolution signals, under the condition that the models can effectively recover the missing details. However, this study shows that significant information is often lost in the low-resolution down-sampled features. To address such issues, we propose a new approach, namely Temporal Stencil Modeling (TSM), which combines the strengths of advanced time-series sequence modeling (with the HiPPO features) and state-of-the-art neural PDE solvers (with learnable stencil modeling). TSM aims to recover the lost information from the PDE trajectories and can be regarded as a temporal generalization of classic finite volume methods such as WENO. Our experimental results show that TSM achieves the new state-of-the-art simulation accuracy for 2-D incompressible Navier-Stokes turbulent flows: it significantly outperforms the previously reported best results by 19.9% in terms of the highly-correlated duration time and reduces the inference latency into 80%. We also show a strong generalization ability of the proposed method to various out-of-distribution turbulent flow settings. Our code is available at "https://github.com/Edward-Sun/TSM-PDE".

Generalized Teacher Forcing for Learning Chaotic Dynamics

Chaotic dynamical systems (DS) are ubiquitous in nature and society. Often we are interested in reconstructing such systems from observed time series for prediction or mechanistic insight, where by reconstruction we mean learning geometrical and invariant temporal properties of the system in question (like attractors). However, training reconstruction algorithms like recurrent neural networks (RNNs) on such systems by gradient-descent based techniques faces severe challenges. This is mainly due to exploding gradients caused by the exponential divergence of trajectories in chaotic systems. Moreover, for (scientific) interpretability we wish to have as low dimensional reconstructions as possible, preferably in a model which is mathematically tractable. Here we report that a surprisingly simple modification of teacher forcing leads to provably strictly all-time bounded gradients in training on chaotic systems, and, when paired with a simple architectural rearrangement of a tractable RNN design, piecewise-linear RNNs (PLRNNs), allows for faithful reconstruction in spaces of at most the dimensionality of the observed system. We show on several DS that with these amendments we can reconstruct DS better than current SOTA algorithms, in much lower dimensions. Performance differences were particularly compelling on real world data with which most other methods severely struggled. This work thus led to a simple yet powerful DS reconstruction algorithm which is highly interpretable at the same time.

Learning in Sparse Rewards settings through Quality-Diversity algorithms

In the Reinforcement Learning (RL) framework, the learning is guided through a reward signal. This means that in situations of sparse rewards the agent has to focus on exploration, in order to discover which action, or set of actions leads to the reward. RL agents usually struggle with this. Exploration is the focus of Quality-Diversity (QD) methods. In this thesis, we approach the problem of sparse rewards with these algorithms, and in particular with Novelty Search (NS). This is a method that only focuses on the diversity of the possible policies behaviors. The first part of the thesis focuses on learning a representation of the space in which the diversity of the policies is evaluated. In this regard, we propose the TAXONS algorithm, a method that learns a low-dimensional representation of the search space through an AutoEncoder. While effective, TAXONS still requires information on when to capture the observation used to learn said space. For this, we study multiple ways, and in particular the signature transform, to encode information about the whole trajectory of observations. The thesis continues with the introduction of the SERENE algorithm, a method that can efficiently focus on the interesting parts of the search space. This method separates the exploration of the search space from the exploitation of the reward through a two-alternating-steps approach. The exploration is performed through NS. Any discovered reward is then locally exploited through emitters. The third and final contribution combines TAXONS and SERENE into a single approach: STAX. Throughout this thesis, we introduce methods that lower the amount of prior information needed in sparse rewards settings. These contributions are a promising step towards the development of methods that can autonomously explore and find high-performance policies in a variety of sparse rewards settings.

A Novel Predictive-Coding-Inspired Variational RNN Model for Online Prediction and Recognition

This study introduces PV-RNN, a novel variational RNN inspired by the predictive-coding ideas. The model learns to extract the probabilistic structures hidden in fluctuating temporal patterns by dynamically changing the stochasticity of its latent states. Its architecture attempts to address two major concerns of variational Bayes RNNs: how can latent variables learn meaningful representations and how can the inference model transfer future observations to the latent variables. PV-RNN does both by introducing adaptive vectors mirroring the training data, whose values can then be adapted differently during evaluation. Moreover, prediction errors during backpropagation, rather than external inputs during the forward computation, are used to convey information to the network about the external data. For testing, we introduce error regression for predicting unseen sequences as inspired by predictive coding that leverages those mechanisms. The model introduces a weighting parameter, the meta-prior, to balance the optimization pressure placed on two terms of a lower bound on the marginal likelihood of the sequential data. We test the model on two datasets with probabilistic structures and show that with high values of the meta-prior the network develops deterministic chaos through which the data's randomness is imitated. For low values, the model behaves as a random process. The network performs best on intermediate values, and is able to capture the latent probabilistic structure with good generalization. Analyzing the meta-prior's impact on the network allows to precisely study the theoretical value and practical benefits of incorporating stochastic dynamics in our model. We demonstrate better prediction performance on a robot imitation task with our model using error regression compared to a standard variational Bayes model lacking such a procedure.

Dense Hebbian neural networks: a replica symmetric picture of supervised learning

We consider dense, associative neural-networks trained by a teacher (i.e., with supervision) and we investigate their computational capabilities analytically, via statistical-mechanics of spin glasses, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as quality and quantity of the training dataset, network storage and noise, that is valid in the limit of large network size and structureless datasets: these networks may work in a ultra-storage regime (where they can handle a huge amount of patterns, if compared with shallow neural networks) or in a ultra-detection regime (where they can perform pattern recognition at prohibitive signal-to-noise ratios, if compared with shallow neural networks). Guided by the random theory as a reference framework, we also test numerically learning, storing and retrieval capabilities shown by these networks on structured datasets as MNist and Fashion MNist. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate supervised learning in neural networks, beyond the shallow limit, in general.

Disentangling Shape and Pose for Object-Centric Deep Active Inference Models

Active inference is a first principles approach for understanding the brain in particular, and sentient agents in general, with the single imperative of minimizing free energy. As such, it provides a computational account for modelling artificial intelligent agents, by defining the agent's generative model and inferring the model parameters, actions and hidden state beliefs. However, the exact specification of the generative model and the hidden state space structure is left to the experimenter, whose design choices influence the resulting behaviour of the agent. Recently, deep learning methods have been proposed to learn a hidden state space structure purely from data, alleviating the experimenter from this tedious design task, but resulting in an entangled, non-interpreteable state space. In this paper, we hypothesize that such a learnt, entangled state space does not necessarily yield the best model in terms of free energy, and that enforcing different factors in the state space can yield a lower model complexity. In particular, we consider the problem of 3D object representation, and focus on different instances of the ShapeNet dataset. We propose a model that factorizes object shape, pose and category, while still learning a representation for each factor using a deep neural network. We show that models, with best disentanglement properties, perform best when adopted by an active agent in reaching preferred observations.

Wasserstein Dependency Measure for Representation Learning

Mutual information maximization has emerged as a powerful learning objective for unsupervised representation learning obtaining state-of-the-art performance in applications such as object recognition, speech recognition, and reinforcement learning. However, such approaches are fundamentally limited since a tight lower bound of mutual information requires sample size exponential in the mutual information. This limits the applicability of these approaches for prediction tasks with high mutual information, such as in video understanding or reinforcement learning. In these settings, such techniques are prone to overfit, both in theory and in practice, and capture only a few of the relevant factors of variation. This leads to incomplete representations that are not optimal for downstream tasks. In this work, we empirically demonstrate that mutual information-based representation learning approaches do fail to learn complete representations on a number of designed and real-world tasks. To mitigate these problems we introduce the Wasserstein dependency measure, which learns more complete representations by using the Wasserstein distance instead of the KL divergence in the mutual information estimator. We show that a practical approximation to this theoretically motivated solution, constructed using Lipschitz constraint techniques from the GAN literature, achieves substantially improved results on tasks where incomplete representations are a major challenge.

Neural networks behave as hash encoders: An empirical study

The input space of a neural network with ReLU-like activations is partitioned into multiple linear regions, each corresponding to a specific activation pattern of the included ReLU-like activations. We demonstrate that this partition exhibits the following encoding properties across a variety of deep learning models: (1) {\it determinism}: almost every linear region contains at most one training example. We can therefore represent almost every training example by a unique activation pattern, which is parameterized by a {\it neural code}; and (2) {\it categorization}: according to the neural code, simple algorithms, such as K-Means, K-NN, and logistic regression, can achieve fairly good performance on both training and test data. These encoding properties surprisingly suggest that {\it normal neural networks well-trained for classification behave as hash encoders without any extra efforts.} In addition, the encoding properties exhibit variability in different scenarios. {Further experiments demonstrate that {\it model size}, {\it training time}, {\it training sample size}, {\it regularization}, and {\it label noise} contribute in shaping the encoding properties, while the impacts of the first three are dominant.} We then define an {\it activation hash phase chart} to represent the space expanded by {model size}, training time, training sample size, and the encoding properties, which is divided into three canonical regions: {\it under-expressive regime}, {\it critically-expressive regime}, and {\it sufficiently-expressive regime}. The source code package is available at https://github.com/LeavesLei/activation-code.

C5T5: Controllable Generation of Organic Molecules with Transformers

Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture. However, using generative modeling to design substances with desired properties is difficult because candidate compounds must satisfy multiple constraints, including synthetic accessibility and other metrics that are intuitive to domain experts but challenging to quantify. We propose C5T5, a novel self-supervised pretraining method that enables transformers to make zero-shot select-and-replace edits, altering organic substances towards desired property values. C5T5 operates on IUPAC names -- a standardized molecular representation that intuitively encodes rich structural information for organic chemists but that has been largely ignored by the ML community. Our technique requires no edited molecule pairs to train and only a rough estimate of molecular properties, and it has the potential to model long-range dependencies and symmetric molecular structures more easily than graph-based methods. C5T5 also provides a powerful interface to domain experts: it grants users fine-grained control over the generative process by selecting and replacing IUPAC name fragments, which enables experts to leverage their intuitions about structure-activity relationships. We demonstrate C5T5's effectiveness on four physical properties relevant for drug discovery, showing that it learns successful and chemically intuitive strategies for altering molecules towards desired property values.

Better Training of GFlowNets with Local Credit and Incomplete Trajectories

Generative Flow Networks or GFlowNets are related to Monte-Carlo Markov chain methods (as they sample from a distribution specified by an energy function), reinforcement learning (as they learn a policy to sample composed objects through a sequence of steps), generative models (as they learn to represent and sample from a distribution) and amortized variational methods (as they can be used to learn to approximate and sample from an otherwise intractable posterior, given a prior and a likelihood). They are trained to generate an object x through a sequence of steps with probability proportional to some reward function R(x) (or exp(-E(x)) with E(x) denoting the energy function), given at the end of the generative trajectory. Like for other RL settings where the reward is only given at the end, the efficiency of training and credit assignment may suffer when those trajectories are longer. With previous GFlowNet work, no learning was possible from incomplete trajectories (lacking a terminal state and the computation of the associated reward). In this paper, we consider the case where the energy function can be applied not just to terminal states but also to intermediate states. This is for example achieved when the energy function is additive, with terms available along the trajectory. We show how to reparameterize the GFlowNet state flow function to take advantage of the partial reward already accrued at each state. This enables a training objective that can be applied to update parameters even with incomplete trajectories. Even when complete trajectories are available, being able to obtain more localized credit and gradients is found to speed up training convergence, as demonstrated across many simulations.

On the Road to Clarity: Exploring Explainable AI for World Models in a Driver Assistance System

In Autonomous Driving (AD) transparency and safety are paramount, as mistakes are costly. However, neural networks used in AD systems are generally considered black boxes. As a countermeasure, we have methods of explainable AI (XAI), such as feature relevance estimation and dimensionality reduction. Coarse graining techniques can also help reduce dimensionality and find interpretable global patterns. A specific coarse graining method is Renormalization Groups from statistical physics. It has previously been applied to Restricted Boltzmann Machines (RBMs) to interpret unsupervised learning. We refine this technique by building a transparent backbone model for convolutional variational autoencoders (VAE) that allows mapping latent values to input features and has performance comparable to trained black box VAEs. Moreover, we propose a custom feature map visualization technique to analyze the internal convolutional layers in the VAE to explain internal causes of poor reconstruction that may lead to dangerous traffic scenarios in AD applications. In a second key contribution, we propose explanation and evaluation techniques for the internal dynamics and feature relevance of prediction networks. We test a long short-term memory (LSTM) network in the computer vision domain to evaluate the predictability and in future applications potentially safety of prediction models. We showcase our methods by analyzing a VAE-LSTM world model that predicts pedestrian perception in an urban traffic situation.

Spatiotemporal Entropy Model is All You Need for Learned Video Compression

The framework of dominant learned video compression methods is usually composed of motion prediction modules as well as motion vector and residual image compression modules, suffering from its complex structure and error propagation problem. Approaches have been proposed to reduce the complexity by replacing motion prediction modules with implicit flow networks. Error propagation aware training strategy is also proposed to alleviate incremental reconstruction errors from previously decoded frames. Although these methods have brought some improvement, little attention has been paid to the framework itself. Inspired by the success of learned image compression through simplifying the framework with a single deep neural network, it is natural to expect a better performance in video compression via a simple yet appropriate framework. Therefore, we propose a framework to directly compress raw-pixel frames (rather than residual images), where no extra motion prediction module is required. Instead, an entropy model is used to estimate the spatiotemporal redundancy in a latent space rather than pixel level, which significantly reduces the complexity of the framework. Specifically, the whole framework is a compression module, consisting of a unified auto-encoder which produces identically distributed latents for all frames, and a spatiotemporal entropy estimation model to minimize the entropy of these latents. Experiments showed that the proposed method outperforms state-of-the-art (SOTA) performance under the metric of multiscale structural similarity (MS-SSIM) and achieves competitive results under the metric of PSNR.

Semi-Supervised Offline Reinforcement Learning with Action-Free Trajectories

Natural agents can effectively learn from multiple data sources that differ in size, quality, and types of measurements. We study this heterogeneity in the context of offline reinforcement learning (RL) by introducing a new, practically motivated semi-supervised setting. Here, an agent has access to two sets of trajectories: labelled trajectories containing state, action and reward triplets at every timestep, along with unlabelled trajectories that contain only state and reward information. For this setting, we develop and study a simple meta-algorithmic pipeline that learns an inverse dynamics model on the labelled data to obtain proxy-labels for the unlabelled data, followed by the use of any offline RL algorithm on the true and proxy-labelled trajectories. Empirically, we find this simple pipeline to be highly successful -- on several D4RL benchmarks~fu2020d4rl, certain offline RL algorithms can match the performance of variants trained on a fully labelled dataset even when we label only 10\% of trajectories which are highly suboptimal. To strengthen our understanding, we perform a large-scale controlled empirical study investigating the interplay of data-centric properties of the labelled and unlabelled datasets, with algorithmic design choices (e.g., choice of inverse dynamics, offline RL algorithm) to identify general trends and best practices for training RL agents on semi-supervised offline datasets.

Chaos as an interpretable benchmark for forecasting and data-driven modelling

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.

Case Studies for Computing Density of Reachable States for Safe Autonomous Motion Planning

Density of the reachable states can help understand the risk of safety-critical systems, especially in situations when worst-case reachability is too conservative. Recent work provides a data-driven approach to compute the density distribution of autonomous systems' forward reachable states online. In this paper, we study the use of such approach in combination with model predictive control for verifiable safe path planning under uncertainties. We first use the learned density distribution to compute the risk of collision online. If such risk exceeds the acceptable threshold, our method will plan for a new path around the previous trajectory, with the risk of collision below the threshold. Our method is well-suited to handle systems with uncertainties and complicated dynamics as our data-driven approach does not need an analytical form of the systems' dynamics and can estimate forward state density with an arbitrary initial distribution of uncertainties. We design two challenging scenarios (autonomous driving and hovercraft control) for safe motion planning in environments with obstacles under system uncertainties. We first show that our density estimation approach can reach a similar accuracy as the Monte-Carlo-based method while using only 0.01X training samples. By leveraging the estimated risk, our algorithm achieves the highest success rate in goal reaching when enforcing the safety rate above 0.99.

Pretraining the Vision Transformer using self-supervised methods for vision based Deep Reinforcement Learning

The Vision Transformer architecture has shown to be competitive in the computer vision (CV) space where it has dethroned convolution-based networks in several benchmarks. Nevertheless, convolutional neural networks (CNN) remain the preferential architecture for the representation module in reinforcement learning. In this work, we study pretraining a Vision Transformer using several state-of-the-art self-supervised methods and assess the quality of the learned representations. To show the importance of the temporal dimension in this context we propose an extension of VICReg to better capture temporal relations between observations by adding a temporal order verification task. Our results show that all methods are effective in learning useful representations and avoiding representational collapse for observations from Atari Learning Environment (ALE) which leads to improvements in data efficiency when we evaluated in reinforcement learning (RL). Moreover, the encoder pretrained with the temporal order verification task shows the best results across all experiments, with richer representations, more focused attention maps and sparser representation vectors throughout the layers of the encoder, which shows the importance of exploring such similarity dimension. With this work, we hope to provide some insights into the representations learned by ViT during a self-supervised pretraining with observations from RL environments and which properties arise in the representations that lead to the best-performing agents. The source code will be available at: https://github.com/mgoulao/TOV-VICReg

Stochastic Interpolants: A Unifying Framework for Flows and Diffusions

A class of generative models that unifies flow-based and diffusion-based methods is introduced. These models extend the framework proposed in Albergo & Vanden-Eijnden (2023), enabling the use of a broad class of continuous-time stochastic processes called `stochastic interpolants' to bridge any two arbitrary probability density functions exactly in finite time. These interpolants are built by combining data from the two prescribed densities with an additional latent variable that shapes the bridge in a flexible way. The time-dependent probability density function of the stochastic interpolant is shown to satisfy a first-order transport equation as well as a family of forward and backward Fokker-Planck equations with tunable diffusion coefficient. Upon consideration of the time evolution of an individual sample, this viewpoint immediately leads to both deterministic and stochastic generative models based on probability flow equations or stochastic differential equations with an adjustable level of noise. The drift coefficients entering these models are time-dependent velocity fields characterized as the unique minimizers of simple quadratic objective functions, one of which is a new objective for the score of the interpolant density. We show that minimization of these quadratic objectives leads to control of the likelihood for generative models built upon stochastic dynamics, while likelihood control for deterministic dynamics is more stringent. We also discuss connections with other methods such as score-based diffusion models, stochastic localization processes, probabilistic denoising techniques, and rectifying flows. In addition, we demonstrate that stochastic interpolants recover the Schr\"odinger bridge between the two target densities when explicitly optimizing over the interpolant. Finally, algorithmic aspects are discussed and the approach is illustrated on numerical examples.

Structured State Space Models for In-Context Reinforcement Learning

Structured state space sequence (S4) models have recently achieved state-of-the-art performance on long-range sequence modeling tasks. These models also have fast inference speeds and parallelisable training, making them potentially useful in many reinforcement learning settings. We propose a modification to a variant of S4 that enables us to initialise and reset the hidden state in parallel, allowing us to tackle reinforcement learning tasks. We show that our modified architecture runs asymptotically faster than Transformers in sequence length and performs better than RNN's on a simple memory-based task. We evaluate our modified architecture on a set of partially-observable environments and find that, in practice, our model outperforms RNN's while also running over five times faster. Then, by leveraging the model's ability to handle long-range sequences, we achieve strong performance on a challenging meta-learning task in which the agent is given a randomly-sampled continuous control environment, combined with a randomly-sampled linear projection of the environment's observations and actions. Furthermore, we show the resulting model can adapt to out-of-distribution held-out tasks. Overall, the results presented in this paper show that structured state space models are fast and performant for in-context reinforcement learning tasks. We provide code at https://github.com/luchris429/popjaxrl.

Monotone deep Boltzmann machines

Deep Boltzmann machines (DBMs), one of the first ``deep'' learning methods ever studied, are multi-layered probabilistic models governed by a pairwise energy function that describes the likelihood of all variables/nodes in the network. In practice, DBMs are often constrained, i.e., via the restricted Boltzmann machine (RBM) architecture (which does not permit intra-layer connections), in order to allow for more efficient inference. In this work, we revisit the generic DBM approach, and ask the question: are there other possible restrictions to their design that would enable efficient (approximate) inference? In particular, we develop a new class of restricted model, the monotone DBM, which allows for arbitrary self-connection in each layer, but restricts the weights in a manner that guarantees the existence and global uniqueness of a mean-field fixed point. To do this, we leverage tools from the recently-proposed monotone Deep Equilibrium model and show that a particular choice of activation results in a fixed-point iteration that gives a variational mean-field solution. While this approach is still largely conceptual, it is the first architecture that allows for efficient approximate inference in fully-general weight structures for DBMs. We apply this approach to simple deep convolutional Boltzmann architectures and demonstrate that it allows for tasks such as the joint completion and classification of images, within a single deep probabilistic setting, while avoiding the pitfalls of mean-field inference in traditional RBMs.

Adaptive Regularization of Representation Rank as an Implicit Constraint of Bellman Equation

Representation rank is an important concept for understanding the role of Neural Networks (NNs) in Deep Reinforcement learning (DRL), which measures the expressive capacity of value networks. Existing studies focus on unboundedly maximizing this rank; nevertheless, that approach would introduce overly complex models in the learning, thus undermining performance. Hence, fine-tuning representation rank presents a challenging and crucial optimization problem. To address this issue, we find a guiding principle for adaptive control of the representation rank. We employ the Bellman equation as a theoretical foundation and derive an upper bound on the cosine similarity of consecutive state-action pairs representations of value networks. We then leverage this upper bound to propose a novel regularizer, namely BEllman Equation-based automatic rank Regularizer (BEER). This regularizer adaptively regularizes the representation rank, thus improving the DRL agent's performance. We first validate the effectiveness of automatic control of rank on illustrative experiments. Then, we scale up BEER to complex continuous control tasks by combining it with the deterministic policy gradient method. Among 12 challenging DeepMind control tasks, BEER outperforms the baselines by a large margin. Besides, BEER demonstrates significant advantages in Q-value approximation. Our code is available at https://github.com/sweetice/BEER-ICLR2024.

Quantifying the Sensitivity of Inverse Reinforcement Learning to Misspecification

Inverse reinforcement learning (IRL) aims to infer an agent's preferences (represented as a reward function R) from their behaviour (represented as a policy pi). To do this, we need a behavioural model of how pi relates to R. In the current literature, the most common behavioural models are optimality, Boltzmann-rationality, and causal entropy maximisation. However, the true relationship between a human's preferences and their behaviour is much more complex than any of these behavioural models. This means that the behavioural models are misspecified, which raises the concern that they may lead to systematic errors if applied to real data. In this paper, we analyse how sensitive the IRL problem is to misspecification of the behavioural model. Specifically, we provide necessary and sufficient conditions that completely characterise how the observed data may differ from the assumed behavioural model without incurring an error above a given threshold. In addition to this, we also characterise the conditions under which a behavioural model is robust to small perturbations of the observed policy, and we analyse how robust many behavioural models are to misspecification of their parameter values (such as e.g.\ the discount rate). Our analysis suggests that the IRL problem is highly sensitive to misspecification, in the sense that very mild misspecification can lead to very large errors in the inferred reward function.

Optimal Horizon-Free Reward-Free Exploration for Linear Mixture MDPs

We study reward-free reinforcement learning (RL) with linear function approximation, where the agent works in two phases: (1) in the exploration phase, the agent interacts with the environment but cannot access the reward; and (2) in the planning phase, the agent is given a reward function and is expected to find a near-optimal policy based on samples collected in the exploration phase. The sample complexities of existing reward-free algorithms have a polynomial dependence on the planning horizon, which makes them intractable for long planning horizon RL problems. In this paper, we propose a new reward-free algorithm for learning linear mixture Markov decision processes (MDPs), where the transition probability can be parameterized as a linear combination of known feature mappings. At the core of our algorithm is uncertainty-weighted value-targeted regression with exploration-driven pseudo-reward and a high-order moment estimator for the aleatoric and epistemic uncertainties. When the total reward is bounded by 1, we show that our algorithm only needs to explore tilde O( d^2varepsilon^{-2}) episodes to find an varepsilon-optimal policy, where d is the dimension of the feature mapping. The sample complexity of our algorithm only has a polylogarithmic dependence on the planning horizon and therefore is ``horizon-free''. In addition, we provide an Omega(d^2varepsilon^{-2}) sample complexity lower bound, which matches the sample complexity of our algorithm up to logarithmic factors, suggesting that our algorithm is optimal.

Learning fast, accurate, and stable closures of a kinetic theory of an active fluid

Important classes of active matter systems can be modeled using kinetic theories. However, kinetic theories can be high dimensional and challenging to simulate. Reduced-order representations based on tracking only low-order moments of the kinetic model serve as an efficient alternative, but typically require closure assumptions to model unrepresented higher-order moments. In this study, we present a learning framework based on neural networks that exploit rotational symmetries in the closure terms to learn accurate closure models directly from kinetic simulations. The data-driven closures demonstrate excellent a-priori predictions comparable to the state-of-the-art Bingham closure. We provide a systematic comparison between different neural network architectures and demonstrate that nonlocal effects can be safely ignored to model the closure terms. We develop an active learning strategy that enables accurate prediction of the closure terms across the entire parameter space using a single neural network without the need for retraining. We also propose a data-efficient training procedure based on time-stepping constraints and a differentiable pseudo-spectral solver, which enables the learning of stable closures suitable for a-posteriori inference. The coarse-grained simulations equipped with data-driven closure models faithfully reproduce the mean velocity statistics, scalar order parameters, and velocity power spectra observed in simulations of the kinetic theory. Our differentiable framework also facilitates the estimation of parameters in coarse-grained descriptions conditioned on data.

Free Process Rewards without Process Labels

Different from its counterpart outcome reward models (ORMs), which evaluate the entire responses, a process reward model (PRM) scores a reasoning trajectory step by step, providing denser and more fine grained rewards. However, training a PRM requires labels annotated at every intermediate step, presenting significant challenges for both manual and automatic data collection. This paper aims to address this challenge. Both theoretically and empirically, we show that an implicit PRM can be obtained at no additional cost, by simply training an ORM on the cheaper response-level labels. The only assumption is to parameterize the outcome reward as the log-likelihood ratios of the policy and reference models, which can be optimized regardless of the specific choice of loss objectives. In experiments, we instantiate our implicit PRMs with various objectives and evaluate their performance on MATH. We show that our implicit PRM outperforms a strong MCTS-based baseline \'a la Math-Shepherd using less than 1/38 of the training data. Its performance can be further improved with majority voting. We further find that scaling up instructions and responses benefits our implicit PRM, and the latter brings a larger gain. Particularly, we find that our implicit PRM, when instantiated with the cross-entropy (CE) loss, is more data-efficient and can keep improving generation models even when trained with only one response per instruction, the setup that suffers from extreme data scarcity and imbalance. Further, instructions should be relevant to downstream tasks while the diversity of responses does not bring gains. Surprisingly, training on extra Math-Shepherd step labels brings no further improvements to our implicit PRM trained on only outcome data. We hope that our work will encourage a rethinking of PRM training approaches and contribute to making training PRMs more accessible.

Von Mises Mixture Distributions for Molecular Conformation Generation

Molecules are frequently represented as graphs, but the underlying 3D molecular geometry (the locations of the atoms) ultimately determines most molecular properties. However, most molecules are not static and at room temperature adopt a wide variety of geometries or conformations. The resulting distribution on geometries p(x) is known as the Boltzmann distribution, and many molecular properties are expectations computed under this distribution. Generating accurate samples from the Boltzmann distribution is therefore essential for computing these expectations accurately. Traditional sampling-based methods are computationally expensive, and most recent machine learning-based methods have focused on identifying modes in this distribution rather than generating true samples. Generating such samples requires capturing conformational variability, and it has been widely recognized that the majority of conformational variability in molecules arises from rotatable bonds. In this work, we present VonMisesNet, a new graph neural network that captures conformational variability via a variational approximation of rotatable bond torsion angles as a mixture of von Mises distributions. We demonstrate that VonMisesNet can generate conformations for arbitrary molecules in a way that is both physically accurate with respect to the Boltzmann distribution and orders of magnitude faster than existing sampling methods.

Derivative-Free Guidance in Continuous and Discrete Diffusion Models with Soft Value-Based Decoding

Diffusion models excel at capturing the natural design spaces of images, molecules, DNA, RNA, and protein sequences. However, rather than merely generating designs that are natural, we often aim to optimize downstream reward functions while preserving the naturalness of these design spaces. Existing methods for achieving this goal often require ``differentiable'' proxy models (e.g., classifier guidance or DPS) or involve computationally expensive fine-tuning of diffusion models (e.g., classifier-free guidance, RL-based fine-tuning). In our work, we propose a new method to address these challenges. Our algorithm is an iterative sampling method that integrates soft value functions, which looks ahead to how intermediate noisy states lead to high rewards in the future, into the standard inference procedure of pre-trained diffusion models. Notably, our approach avoids fine-tuning generative models and eliminates the need to construct differentiable models. This enables us to (1) directly utilize non-differentiable features/reward feedback, commonly used in many scientific domains, and (2) apply our method to recent discrete diffusion models in a principled way. Finally, we demonstrate the effectiveness of our algorithm across several domains, including image generation, molecule generation, and DNA/RNA sequence generation. The code is available at https://github.com/masa-ue/SVDD{https://github.com/masa-ue/SVDD}.

PASTA: Pretrained Action-State Transformer Agents

Self-supervised learning has brought about a revolutionary paradigm shift in various computing domains, including NLP, vision, and biology. Recent approaches involve pre-training transformer models on vast amounts of unlabeled data, serving as a starting point for efficiently solving downstream tasks. In the realm of reinforcement learning, researchers have recently adapted these approaches by developing models pre-trained on expert trajectories, enabling them to address a wide range of tasks, from robotics to recommendation systems. However, existing methods mostly rely on intricate pre-training objectives tailored to specific downstream applications. This paper presents a comprehensive investigation of models we refer to as Pretrained Action-State Transformer Agents (PASTA). Our study uses a unified methodology and covers an extensive set of general downstream tasks including behavioral cloning, offline RL, sensor failure robustness, and dynamics change adaptation. Our goal is to systematically compare various design choices and provide valuable insights to practitioners for building robust models. Key highlights of our study include tokenization at the action and state component level, using fundamental pre-training objectives like next token prediction, training models across diverse domains simultaneously, and using parameter efficient fine-tuning (PEFT). The developed models in our study contain fewer than 10 million parameters and the application of PEFT enables fine-tuning of fewer than 10,000 parameters during downstream adaptation, allowing a broad community to use these models and reproduce our experiments. We hope that this study will encourage further research into the use of transformers with first-principles design choices to represent RL trajectories and contribute to robust policy learning.

One is All: Bridging the Gap Between Neural Radiance Fields Architectures with Progressive Volume Distillation

Neural Radiance Fields (NeRF) methods have proved effective as compact, high-quality and versatile representations for 3D scenes, and enable downstream tasks such as editing, retrieval, navigation, etc. Various neural architectures are vying for the core structure of NeRF, including the plain Multi-Layer Perceptron (MLP), sparse tensors, low-rank tensors, hashtables and their compositions. Each of these representations has its particular set of trade-offs. For example, the hashtable-based representations admit faster training and rendering but their lack of clear geometric meaning hampers downstream tasks like spatial-relation-aware editing. In this paper, we propose Progressive Volume Distillation (PVD), a systematic distillation method that allows any-to-any conversions between different architectures, including MLP, sparse or low-rank tensors, hashtables and their compositions. PVD consequently empowers downstream applications to optimally adapt the neural representations for the task at hand in a post hoc fashion. The conversions are fast, as distillation is progressively performed on different levels of volume representations, from shallower to deeper. We also employ special treatment of density to deal with its specific numerical instability problem. Empirical evidence is presented to validate our method on the NeRF-Synthetic, LLFF and TanksAndTemples datasets. For example, with PVD, an MLP-based NeRF model can be distilled from a hashtable-based Instant-NGP model at a 10X~20X faster speed than being trained the original NeRF from scratch, while achieving a superior level of synthesis quality. Code is available at https://github.com/megvii-research/AAAI2023-PVD.

Distilling Diversity and Control in Diffusion Models

Distilled diffusion models suffer from a critical limitation: reduced sample diversity compared to their base counterparts. In this work, we uncover that despite this diversity loss, distilled models retain the fundamental concept representations of base models. We demonstrate control distillation - where control mechanisms like Concept Sliders and LoRAs trained on base models can be seamlessly transferred to distilled models and vice-versa, effectively distilling control without any retraining. This preservation of representational structure prompted our investigation into the mechanisms of diversity collapse during distillation. To understand how distillation affects diversity, we introduce Diffusion Target (DT) Visualization, an analysis and debugging tool that reveals how models predict final outputs at intermediate steps. Through DT-Visualization, we identify generation artifacts, inconsistencies, and demonstrate that initial diffusion timesteps disproportionately determine output diversity, while later steps primarily refine details. Based on these insights, we introduce diversity distillation - a hybrid inference approach that strategically employs the base model for only the first critical timestep before transitioning to the efficient distilled model. Our experiments demonstrate that this simple modification not only restores the diversity capabilities from base to distilled models but surprisingly exceeds it, while maintaining nearly the computational efficiency of distilled inference, all without requiring additional training or model modifications. Our code and data are available at https://distillation.baulab.info

Data-Efficient Reinforcement Learning with Self-Predictive Representations

While deep reinforcement learning excels at solving tasks where large amounts of data can be collected through virtually unlimited interaction with the environment, learning from limited interaction remains a key challenge. We posit that an agent can learn more efficiently if we augment reward maximization with self-supervised objectives based on structure in its visual input and sequential interaction with the environment. Our method, Self-Predictive Representations(SPR), trains an agent to predict its own latent state representations multiple steps into the future. We compute target representations for future states using an encoder which is an exponential moving average of the agent's parameters and we make predictions using a learned transition model. On its own, this future prediction objective outperforms prior methods for sample-efficient deep RL from pixels. We further improve performance by adding data augmentation to the future prediction loss, which forces the agent's representations to be consistent across multiple views of an observation. Our full self-supervised objective, which combines future prediction and data augmentation, achieves a median human-normalized score of 0.415 on Atari in a setting limited to 100k steps of environment interaction, which represents a 55% relative improvement over the previous state-of-the-art. Notably, even in this limited data regime, SPR exceeds expert human scores on 7 out of 26 games. The code associated with this work is available at https://github.com/mila-iqia/spr

TempME: Towards the Explainability of Temporal Graph Neural Networks via Motif Discovery

Temporal graphs are widely used to model dynamic systems with time-varying interactions. In real-world scenarios, the underlying mechanisms of generating future interactions in dynamic systems are typically governed by a set of recurring substructures within the graph, known as temporal motifs. Despite the success and prevalence of current temporal graph neural networks (TGNN), it remains uncertain which temporal motifs are recognized as the significant indications that trigger a certain prediction from the model, which is a critical challenge for advancing the explainability and trustworthiness of current TGNNs. To address this challenge, we propose a novel approach, called Temporal Motifs Explainer (TempME), which uncovers the most pivotal temporal motifs guiding the prediction of TGNNs. Derived from the information bottleneck principle, TempME extracts the most interaction-related motifs while minimizing the amount of contained information to preserve the sparsity and succinctness of the explanation. Events in the explanations generated by TempME are verified to be more spatiotemporally correlated than those of existing approaches, providing more understandable insights. Extensive experiments validate the superiority of TempME, with up to 8.21% increase in terms of explanation accuracy across six real-world datasets and up to 22.96% increase in boosting the prediction Average Precision of current TGNNs.

On the Provable Advantage of Unsupervised Pretraining

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.

Reward Generalization in RLHF: A Topological Perspective

Existing alignment methods share a common topology of information flow, where reward information is collected from humans, modeled with preference learning, and used to tune language models. However, this shared topology has not been systematically characterized, nor have its alternatives been thoroughly explored, leaving the problems of low data efficiency and unreliable generalization unaddressed. As a solution, we introduce a theoretical framework for investigating reward generalization in reinforcement learning from human feedback (RLHF), focusing on the topology of information flow at both macro and micro levels. At the macro level, we portray the RLHF information flow as an autoencoding process over behavior distributions, formalizing the RLHF objective of distributional consistency between human preference and model behavior. At the micro level, we present induced Bayesian networks as a theory of reward generalization in RLHF, introducing fine-grained dataset topologies into generalization bounds. Combining analysis on both levels, we propose reward modeling from tree-structured preference information. It is shown to reduce reward uncertainty by up to Theta(log n/loglog n) times compared to baselines, where n is the dataset size. Validation on three NLP tasks shows that our tree-based reward model achieves an average win rate of 65% against baseline methods, thus improving reward generalization for free via topology design.

Robustifying State-space Models for Long Sequences via Approximate Diagonalization

State-space models (SSMs) have recently emerged as a framework for learning long-range sequence tasks. An example is the structured state-space sequence (S4) layer, which uses the diagonal-plus-low-rank structure of the HiPPO initialization framework. However, the complicated structure of the S4 layer poses challenges; and, in an effort to address these challenges, models such as S4D and S5 have considered a purely diagonal structure. This choice simplifies the implementation, improves computational efficiency, and allows channel communication. However, diagonalizing the HiPPO framework is itself an ill-posed problem. In this paper, we propose a general solution for this and related ill-posed diagonalization problems in machine learning. We introduce a generic, backward-stable "perturb-then-diagonalize" (PTD) methodology, which is based on the pseudospectral theory of non-normal operators, and which may be interpreted as the approximate diagonalization of the non-normal matrices defining SSMs. Based on this, we introduce the S4-PTD and S5-PTD models. Through theoretical analysis of the transfer functions of different initialization schemes, we demonstrate that the S4-PTD/S5-PTD initialization strongly converges to the HiPPO framework, while the S4D/S5 initialization only achieves weak convergences. As a result, our new models show resilience to Fourier-mode noise-perturbed inputs, a crucial property not achieved by the S4D/S5 models. In addition to improved robustness, our S5-PTD model averages 87.6% accuracy on the Long-Range Arena benchmark, demonstrating that the PTD methodology helps to improve the accuracy of deep learning models.

Is Model Ensemble Necessary? Model-based RL via a Single Model with Lipschitz Regularized Value Function

Probabilistic dynamics model ensemble is widely used in existing model-based reinforcement learning methods as it outperforms a single dynamics model in both asymptotic performance and sample efficiency. In this paper, we provide both practical and theoretical insights on the empirical success of the probabilistic dynamics model ensemble through the lens of Lipschitz continuity. We find that, for a value function, the stronger the Lipschitz condition is, the smaller the gap between the true dynamics- and learned dynamics-induced Bellman operators is, thus enabling the converged value function to be closer to the optimal value function. Hence, we hypothesize that the key functionality of the probabilistic dynamics model ensemble is to regularize the Lipschitz condition of the value function using generated samples. To test this hypothesis, we devise two practical robust training mechanisms through computing the adversarial noise and regularizing the value network's spectral norm to directly regularize the Lipschitz condition of the value functions. Empirical results show that combined with our mechanisms, model-based RL algorithms with a single dynamics model outperform those with an ensemble of probabilistic dynamics models. These findings not only support the theoretical insight, but also provide a practical solution for developing computationally efficient model-based RL algorithms.

How to Train Your HiPPO: State Space Models with Generalized Orthogonal Basis Projections

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

N2N Learning: Network to Network Compression via Policy Gradient Reinforcement Learning

While bigger and deeper neural network architectures continue to advance the state-of-the-art for many computer vision tasks, real-world adoption of these networks is impeded by hardware and speed constraints. Conventional model compression methods attempt to address this problem by modifying the architecture manually or using pre-defined heuristics. Since the space of all reduced architectures is very large, modifying the architecture of a deep neural network in this way is a difficult task. In this paper, we tackle this issue by introducing a principled method for learning reduced network architectures in a data-driven way using reinforcement learning. Our approach takes a larger `teacher' network as input and outputs a compressed `student' network derived from the `teacher' network. In the first stage of our method, a recurrent policy network aggressively removes layers from the large `teacher' model. In the second stage, another recurrent policy network carefully reduces the size of each remaining layer. The resulting network is then evaluated to obtain a reward -- a score based on the accuracy and compression of the network. Our approach uses this reward signal with policy gradients to train the policies to find a locally optimal student network. Our experiments show that we can achieve compression rates of more than 10x for models such as ResNet-34 while maintaining similar performance to the input `teacher' network. We also present a valuable transfer learning result which shows that policies which are pre-trained on smaller `teacher' networks can be used to rapidly speed up training on larger `teacher' networks.

Offline RL with Observation Histories: Analyzing and Improving Sample Complexity

Offline reinforcement learning (RL) can in principle synthesize more optimal behavior from a dataset consisting only of suboptimal trials. One way that this can happen is by "stitching" together the best parts of otherwise suboptimal trajectories that overlap on similar states, to create new behaviors where each individual state is in-distribution, but the overall returns are higher. However, in many interesting and complex applications, such as autonomous navigation and dialogue systems, the state is partially observed. Even worse, the state representation is unknown or not easy to define. In such cases, policies and value functions are often conditioned on observation histories instead of states. In these cases, it is not clear if the same kind of "stitching" is feasible at the level of observation histories, since two different trajectories would always have different histories, and thus "similar states" that might lead to effective stitching cannot be leveraged. Theoretically, we show that standard offline RL algorithms conditioned on observation histories suffer from poor sample complexity, in accordance with the above intuition. We then identify sufficient conditions under which offline RL can still be efficient -- intuitively, it needs to learn a compact representation of history comprising only features relevant for action selection. We introduce a bisimulation loss that captures the extent to which this happens, and propose that offline RL can explicitly optimize this loss to aid worst-case sample complexity. Empirically, we show that across a variety of tasks either our proposed loss improves performance, or the value of this loss is already minimized as a consequence of standard offline RL, indicating that it correlates well with good performance.

A Minimaximalist Approach to Reinforcement Learning from Human Feedback

We present Self-Play Preference Optimization (SPO), an algorithm for reinforcement learning from human feedback. Our approach is minimalist in that it does not require training a reward model nor unstable adversarial training and is therefore rather simple to implement. Our approach is maximalist in that it provably handles non-Markovian, intransitive, and stochastic preferences while being robust to the compounding errors that plague offline approaches to sequential prediction. To achieve the preceding qualities, we build upon the concept of a Minimax Winner (MW), a notion of preference aggregation from the social choice theory literature that frames learning from preferences as a zero-sum game between two policies. By leveraging the symmetry of this game, we prove that rather than using the traditional technique of dueling two policies to compute the MW, we can simply have a single agent play against itself while maintaining strong convergence guarantees. Practically, this corresponds to sampling multiple trajectories from a policy, asking a rater or preference model to compare them, and then using the proportion of wins as the reward for a particular trajectory. We demonstrate that on a suite of continuous control tasks, we are able to learn significantly more efficiently than reward-model based approaches while maintaining robustness to the intransitive and stochastic preferences that frequently occur in practice when aggregating human judgments.

Transcoders Find Interpretable LLM Feature Circuits

A key goal in mechanistic interpretability is circuit analysis: finding sparse subgraphs of models corresponding to specific behaviors or capabilities. However, MLP sublayers make fine-grained circuit analysis on transformer-based language models difficult. In particular, interpretable features -- such as those found by sparse autoencoders (SAEs) -- are typically linear combinations of extremely many neurons, each with its own nonlinearity to account for. Circuit analysis in this setting thus either yields intractably large circuits or fails to disentangle local and global behavior. To address this we explore transcoders, which seek to faithfully approximate a densely activating MLP layer with a wider, sparsely-activating MLP layer. We successfully train transcoders on language models with 120M, 410M, and 1.4B parameters, and find them to perform at least on par with SAEs in terms of sparsity, faithfulness, and human-interpretability. We then introduce a novel method for using transcoders to perform weights-based circuit analysis through MLP sublayers. The resulting circuits neatly factorize into input-dependent and input-invariant terms. Finally, we apply transcoders to reverse-engineer unknown circuits in the model, and we obtain novel insights regarding the greater-than circuit in GPT2-small. Our results suggest that transcoders can prove effective in decomposing model computations involving MLPs into interpretable circuits. Code is available at https://github.com/jacobdunefsky/transcoder_circuits.