Pinned Repositories
MolALKit
Benchmark for molecular active learning.
Active-Learning-HESOs
Active learning for High-Entropy-Spinel-Oxides Discovery
ALMS
Active Learning Molecular Simulation Platform.
Chem-Graph-Kernel-Machine
Machine Learning using marginalized graph kernel for chemical molecules.
HES
result of HES
MD_Analysis
Molecular Dynamics Trajectory Analysis
mgktools
Package for marginalized graph kernel.
Molecular_ML
machine learning for chemical compounds
molecules-enumerate
rxntools
Python package for handling chemical reactions based on RDKit.
Xiangyan93's Repositories
Xiangyan93/Chem-Graph-Kernel-Machine
Machine Learning using marginalized graph kernel for chemical molecules.
Xiangyan93/ALMS
Active Learning Molecular Simulation Platform.
Xiangyan93/MD_Analysis
Molecular Dynamics Trajectory Analysis
Xiangyan93/Molecular_ML
machine learning for chemical compounds
Xiangyan93/molecules-enumerate
Xiangyan93/rxntools
Python package for handling chemical reactions based on RDKit.
Xiangyan93/Active-Learning-HESOs
Active learning for High-Entropy-Spinel-Oxides Discovery
Xiangyan93/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Xiangyan93/mgktools
Package for marginalized graph kernel.
Xiangyan93/chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Xiangyan93/CPP_HEAD
head files used in c++ projects
Xiangyan93/descriptastorus
Descriptor computation(chemistry) and (optional) storage for machine learning
Xiangyan93/graph-attribution
Codebase for Evaluating Attribution for Graph Neural Networks.
Xiangyan93/GraphGPS
Recipe for a General, Powerful, Scalable Graph Transformer
Xiangyan93/grover
This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
Xiangyan93/MolALKit
Benchmark for molecular active learning.
Xiangyan93/MolCLR
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
Xiangyan93/MolGpKa
The graph-convolutional neural network for pka prediction
Xiangyan93/mstools
Xiangyan93/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Xiangyan93/pytorch_geometric
Graph Neural Network Library for PyTorch
Xiangyan93/QuantumDeepField_molecule
Quantum deep field for molecule
Xiangyan93/ReduNet
Xiangyan93/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Xiangyan93/rexgen_direct
Template-free prediction of organic reaction outcomes
Xiangyan93/rogi
Measures of roughness for molecular property landscapes
Xiangyan93/SJTUThesis
上海交通大学 XeLaTeX 学位论文及课程论文模板 | Shanghai Jiao Tong University XeLaTeX Thesis Template
Xiangyan93/Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
Xiangyan93/TEST
Xiangyan93/xaibench_tf
Supporting models and data to doi 10.33774/chemrxiv-2021-pp88m