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molgpt
DeepPocket
Ligand Binding Site detection using Deep LearningCIGIN
AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like MoleculesMoleGuLAR
Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating RewardsBAND-NN
J. Comp. Chem. 2020, 41, 790-799ml4science_tut
ML for Science TutorialsSpectraToStructure
MO-MEMES
Implementation of MO-MEMES, an extension to the Machine learning framework for Enhanced MolEcular Screening (MEMES) framework for multi-objective Bayesian optimization.BiRDS
DING
Deep learning enabled for INorganic material Generator (https://doi.org/10.1039/D0CP03508D)SwinFUSE
Official code for SwinFUSE to be presented in Self-supervised Modality-agnostic Pre-training Of Swin Transformers at ISBI'24Apobind
Apo structures for protein-ligand complexes in PDBbind V. 2019Protein-Ligand-Dataset-Bias
Latent biases present in ML methods used for protein-ligand interaction prediction tasksdelNetFF
Delta Net Force Field (https://doi.org/10.1021/acs.jpca.0c03926)parkinsonsfromgait
DeepSPInN
A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any pre-existing spectral databases or molecular fragment knowledge basesTorRNA
Improved prediction of Torsion angles of RNA by leveraging large language modelsDART
covid19-risk-stratification-india
rex_md_kinetic
J. Chem. Theory Comput. 2018, 14, 7, 3365-3380Love Open Source and this site? Check out how you can help us