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The dataset viewer is not available for this dataset.
Cannot get the config names for the dataset.
Error code: ConfigNamesError
Exception: FileNotFoundError
Message: Couldn't find any data file at /src/services/worker/ymanasa2000/qmugs_bioinf595. Couldn't find 'ymanasa2000/qmugs_bioinf595' on the Hugging Face Hub either: FileNotFoundError: Unable to find 'hf://datasets/ymanasa2000/qmugs_bioinf595@1f829eb755f4c9e6f5d4b893a3a21cec9ebb3af9/data/X_test.parquet' with any supported extension ['.csv', '.tsv', '.json', '.jsonl', '.ndjson', '.parquet', '.geoparquet', '.gpq', '.arrow', '.txt', '.tar', '.xml', '.blp', '.bmp', '.dib', '.bufr', '.cur', '.pcx', '.dcx', '.dds', '.ps', '.eps', '.fit', '.fits', '.fli', '.flc', '.ftc', '.ftu', '.gbr', '.gif', '.grib', '.png', '.apng', '.jp2', '.j2k', '.jpc', '.jpf', '.jpx', '.j2c', '.icns', '.ico', '.im', '.iim', '.tif', '.tiff', '.jfif', '.jpe', '.jpg', '.jpeg', '.mpg', '.mpeg', '.msp', '.pcd', '.pxr', '.pbm', '.pgm', '.ppm', '.pnm', '.psd', '.bw', '.rgb', '.rgba', '.sgi', '.ras', '.tga', '.icb', '.vda', '.vst', '.webp', '.wmf', '.emf', '.xbm', '.xpm', '.BLP', '.BMP', '.DIB', '.BUFR', '.CUR', '.PCX', '.DCX', '.DDS', '.PS', '.EPS', '.FIT', '.FITS', '.FLI', '.FLC', '.FTC', '.FTU', '.GBR', '.GIF', '.GRIB', '.PNG', '.APNG', '.JP2', '.J2K', '.JPC', '.JPF', '.JPX', '.J2C', '.ICNS', '.ICO', '.IM', '.IIM', '.TIF', '.TIFF', '.JFIF', '.JPE', '.JPG', '.JPEG', '.MPG', '.MPEG', '.MSP', '.PCD', '.PXR', '.PBM', '.PGM', '.PPM', '.PNM', '.PSD', '.BW', '.RGB', '.RGBA', '.SGI', '.RAS', '.TGA', '.ICB', '.VDA', '.VST', '.WEBP', '.WMF', '.EMF', '.XBM', '.XPM', '.aiff', '.au', '.avr', '.caf', '.flac', '.htk', '.svx', '.mat4', '.mat5', '.mpc2k', '.ogg', '.paf', '.pvf', '.raw', '.rf64', '.sd2', '.sds', '.ircam', '.voc', '.w64', '.wav', '.nist', '.wavex', '.wve', '.xi', '.mp3', '.opus', '.AIFF', '.AU', '.AVR', '.CAF', '.FLAC', '.HTK', '.SVX', '.MAT4', '.MAT5', '.MPC2K', '.OGG', '.PAF', '.PVF', '.RAW', '.RF64', '.SD2', '.SDS', '.IRCAM', '.VOC', '.W64', '.WAV', '.NIST', '.WAVEX', '.WVE', '.XI', '.MP3', '.OPUS', '.mkv', '.mp4', '.avi', '.mov', '.MKV', '.MP4', '.AVI', '.MOV', '.zip']
Traceback: Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/dataset/config_names.py", line 66, in compute_config_names_response
config_names = get_dataset_config_names(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/inspect.py", line 165, in get_dataset_config_names
dataset_module = dataset_module_factory(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/load.py", line 1659, in dataset_module_factory
raise FileNotFoundError(
FileNotFoundError: Couldn't find any data file at /src/services/worker/ymanasa2000/qmugs_bioinf595. Couldn't find 'ymanasa2000/qmugs_bioinf595' on the Hugging Face Hub either: FileNotFoundError: Unable to find 'hf://datasets/ymanasa2000/qmugs_bioinf595@1f829eb755f4c9e6f5d4b893a3a21cec9ebb3af9/data/X_test.parquet' with any supported extension ['.csv', '.tsv', '.json', '.jsonl', '.ndjson', '.parquet', '.geoparquet', '.gpq', '.arrow', '.txt', '.tar', '.xml', '.blp', '.bmp', '.dib', '.bufr', '.cur', '.pcx', '.dcx', '.dds', '.ps', '.eps', '.fit', '.fits', '.fli', '.flc', '.ftc', '.ftu', '.gbr', '.gif', '.grib', '.png', '.apng', '.jp2', '.j2k', '.jpc', '.jpf', '.jpx', '.j2c', '.icns', '.ico', '.im', '.iim', '.tif', '.tiff', '.jfif', '.jpe', '.jpg', '.jpeg', '.mpg', '.mpeg', '.msp', '.pcd', '.pxr', '.pbm', '.pgm', '.ppm', '.pnm', '.psd', '.bw', '.rgb', '.rgba', '.sgi', '.ras', '.tga', '.icb', '.vda', '.vst', '.webp', '.wmf', '.emf', '.xbm', '.xpm', '.BLP', '.BMP', '.DIB', '.BUFR', '.CUR', '.PCX', '.DCX', '.DDS', '.PS', '.EPS', '.FIT', '.FITS', '.FLI', '.FLC', '.FTC', '.FTU', '.GBR', '.GIF', '.GRIB', '.PNG', '.APNG', '.JP2', '.J2K', '.JPC', '.JPF', '.JPX', '.J2C', '.ICNS', '.ICO', '.IM', '.IIM', '.TIF', '.TIFF', '.JFIF', '.JPE', '.JPG', '.JPEG', '.MPG', '.MPEG', '.MSP', '.PCD', '.PXR', '.PBM', '.PGM', '.PPM', '.PNM', '.PSD', '.BW', '.RGB', '.RGBA', '.SGI', '.RAS', '.TGA', '.ICB', '.VDA', '.VST', '.WEBP', '.WMF', '.EMF', '.XBM', '.XPM', '.aiff', '.au', '.avr', '.caf', '.flac', '.htk', '.svx', '.mat4', '.mat5', '.mpc2k', '.ogg', '.paf', '.pvf', '.raw', '.rf64', '.sd2', '.sds', '.ircam', '.voc', '.w64', '.wav', '.nist', '.wavex', '.wve', '.xi', '.mp3', '.opus', '.AIFF', '.AU', '.AVR', '.CAF', '.FLAC', '.HTK', '.SVX', '.MAT4', '.MAT5', '.MPC2K', '.OGG', '.PAF', '.PVF', '.RAW', '.RF64', '.SD2', '.SDS', '.IRCAM', '.VOC', '.W64', '.WAV', '.NIST', '.WAVEX', '.WVE', '.XI', '.MP3', '.OPUS', '.mkv', '.mp4', '.avi', '.mov', '.MKV', '.MP4', '.AVI', '.MOV', '.zip']Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
QMugs for ML
QMugs is a comprehensive dataset designed to facilitate the use of machine learning in drug discovery. It contains over 665,000 drug-like molecules sourced from the ChEMBL database, with each molecule annotated by quantum mechanical (QM) properties computed at the DFT level. These properties include energies, charges, and dipole moments, calculated for multiple conformers of each molecule. The dataset provides a valuable resource for training models to predict quantum mechanical characteristics, thereby avoiding the computational cost of performing ab initio calculations. By providing a rich repository of quantum labels, QMugs accelerates drug discovery workflows and supports the development of more accurate predictive algorithms. Here we clean, sanitize molecules and perform sufficient preprocessing (splitting, fingerprint encoding, etc.) to provide a dataset ready for training ML models for HOMO-LUMO gap DFT level prediction.
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