githubXin123

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/multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

githubXin123/ACGCN

ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)

githubXin123/AutoMD

Fast to molecular dynamics simulation.

githubXin123/bidd-clsar

Contrastive learning of structure-activity relationship

githubXin123/DeepCoy

githubXin123/drug-target-prediction

githubXin123/EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

githubXin123/GCLmf

GCLmf: A novel molecular graph contrastive learning framework based on hard negatives and application in toxicity prediction

githubXin123/GEM

githubXin123/GPD

Graphormer Based Protein Sequence Design

githubXin123/Graph-Contrastive-Learning

QRec: A Python Framework for quick implementation of recommender systems (TensorFlow Based)

githubXin123/GraphSol

Code of our JC paper: "Structure-aware protein solubility prediction from sequence through graph convolutional network and predicted contact map"

githubXin123/HGDrug

githubXin123/InstructBio

Tsinghua University

githubXin123/Large-Scale_ACPrediction

This repository stores data and scripts used in Large-Scale Prediction of Activity Cliffs Using Machine and Deep Learning Methods of Increasing Complexity.

githubXin123/MINN-DTI

Effective drug-target interaction prediction with mutual interaction neural network

githubXin123/MixCSE_AAAI2022

Code for AAAI 2022 paper Unsupervised Sentence Representation via Contrastive Learning with Mixing Negatives

githubXin123/MolCLR_graph-contrastive-learning

Implementation of "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyTorch Geometric

githubXin123/NeuralPLexer

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

githubXin123/PyGCL

PyGCL: A PyTorch Library for Graph Contrastive Learning

githubXin123/QSAR-activity-cliff-experiments

githubXin123/Reinvent

githubXin123/ReinventCommunity

githubXin123/SA-DDI

githubXin123/ScaffoldGVAE

ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Molecules

githubXin123/SDEGen

githubXin123/SimGNN

A PyTorch implementation of "SimGNN: A Neural Network Approach to Fast Graph Similarity Computation" (WSDM 2019).

githubXin123/SimGRACE

[WWW 2022] "A Simple Framework for Graph Contrastive Learning without Data Augmentation"

githubXin123/STNN-DDI

githubXin123/TocoDecoy