devalab Goto Github PK

ai3

apobind

Apo structures for protein-ligand complexes in PDBbind V. 2019

band-nn

J. Comp. Chem. 2020, 41, 790-799

birds

cigin

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

covid19-risk-stratification-india

dart

deeppocket

Ligand Binding Site detection using Deep Learning

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 bases

delnetff

Delta Net Force Field (https://doi.org/10.1021/acs.jpca.0c03926)

ding

Deep learning enabled for INorganic material Generator (https://doi.org/10.1039/D0CP03508D)

enhanced-molegular

Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards

graphddi

megen

ml4science_tut

ML for Science Tutorials

mo-memes

Implementation of MO-MEMES, an extension to the Machine learning framework for Enhanced MolEcular Screening (MEMES) framework for multi-objective Bayesian optimization.

molegular

Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards

molgpt

molopt

parkinsonsfromgait

protein-ligand-dataset-bias

Latent biases present in ML methods used for protein-ligand interaction prediction tasks

rex_md_kinetic

J. Chem. Theory Comput. 2018, 14, 7, 3365-3380

scones

Self-Consistent Neural Network for Protein Stability Prediction upon Mutations

spectra2structure

spectratostructure

swinfuse

Official code for SwinFUSE to be presented in Self-supervised Modality-agnostic Pre-training Of Swin Transformers at ISBI'24

synformer

An encoder-decoder transformer model that models retrosynthetic analysis along with novel metrics for evaluation.

torrna

Improved prediction of Torsion angles of RNA by leveraging large language models