SoojungYang

FREED

Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)

COMET-pytorch

COMET(Chemically Omnipotent Molecular Encoder from Transformer). Pre-trained GCN molecular encoder with atom-masking pre-training tasks

DTI_PDBbind

GenZProt

BioStatistics

FREED

Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)

ML4MolEng_Spring2023

Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2023).

mol_reliable_gnn

Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'

PIGNet

PIGNet source code

supervised_pretraining_GN_WS

Supervised NN for pre-training. with group normalization and weight standardization

SoojungYang/supervised_pretraining_GN_WS

Supervised NN for pre-training. with group normalization and weight standardization

SoojungYang/FREED

Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)

SoojungYang/mol_reliable_gnn

Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'

SoojungYang/PIGNet

PIGNet source code

SoojungYang/BioStatistics

SoojungYang/ML4MolEng_Spring2023

Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2023).