Pinned Repositories
ACGCN
ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
AutoMD
Fast to molecular dynamics simulation.
bidd-clsar
Contrastive learning of structure-activity relationship
Contrastive-Learning-with-Hard-Negative-Samples
ICLR 2021, Contrastive Learning with Hard Negative Samples
contrastive-ring-public
PyTorch implementation for " Conditional Negative Sampling for Contrastive Learning of Visual Representations" (https://arxiv.org/abs/2010.02037).
DeepCoy
drug-target-prediction
EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
GCLmf
GCLmf: A novel molecular graph contrastive learning framework based on hard negatives and application in toxicity prediction
multiobj-rationale
Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
githubXin123's Repositories
githubXin123/contrastive-ring-public
PyTorch implementation for " Conditional Negative Sampling for Contrastive Learning of Visual Representations" (https://arxiv.org/abs/2010.02037).
githubXin123/Contrastive-Learning-with-Hard-Negative-Samples
ICLR 2021, Contrastive Learning with Hard Negative Samples
githubXin123/Polypharmacy-side-effect-prediction
Polypharmacy Side effect Prediction with Enhanced Interpretability Based on Graph Feature Attention Net-work
githubXin123/standardiser
Molecular standardisation tool
githubXin123/rdkit_summary
rdkit总结与实践