TDC ADMET Benchmarking Group
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Benchmarks
tdcommons
Most implemented
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
DeepMol: An Automated Machine and Deep Learning Framework for Computational Chemistr
ADMET property prediction through combinations of molecular fingerprints
Galactica: A Large Language Model for Science
Accurate ADMET Prediction with XGBoost
Papers
DeepMol: An Automated Machine and Deep Learning Framework for Computational Chemistr
The domain of computational chemistry has experienced a significant evolution due to the introduction of Machine Learning (ML) technologies. Despite its potential to revolutionize the field, researchers are often encumbe…
Activity PredictionAutoMLComputational chemistryDeep Learning+2ADMET property prediction through combinations of molecular fingerprints
While investigating methods to predict small molecule potencies, we found random forests or support vector machines paired with extended-connectivity fingerprints (ECFP) consistently outperformed recently developed metho…
Graph Neural NetworkPredictionProperty PredictionTDC ADMET Benchmarking Group+1Galactica: A Large Language Model for Science
Information overload is a major obstacle to scientific progress. The explosive growth in scientific literature and data has made it ever harder to discover useful insights in a large mass of information. Today scientific…
AnachronismsBias DetectionCitation PredictionClassification+21Accurate ADMET Prediction with XGBoost
The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are important in drug discovery as they define efficacy and safety. In this work, we applied an ensemble of features, including fingerp…
Drug DiscoveryMolecular Property PredictionPredictionTDC ADMET Benchmarking Group+1Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
Therapeutics machine learning is an emerging field with incredible opportunities for innovatiaon and impact. However, advancement in this field requires formulation of meaningful learning tasks and careful curation of da…
BIG-bench Machine LearningDrug DiscoveryMolecular Property PredictionTDC ADMET Benchmarking Group+1