dhw059
Artificial intelligence technology accelerates the design of new materials. Battery management system software development, battery management calibration softw
上海交通大学上海市东川路800号
dhw059's Stars
datawhalechina/team-learning-nlp
主要存储Datawhale组队学习中“自然语言处理”方向的资料。
imhuay/Algorithm_Interview_Notes-Chinese-backups
lcylmhlcy/Awesome-algorithm-interview
算法工程师(人工智能CV方向)面试问题及相关资料
amusi/AI-Job-Notes
AI算法岗求职攻略(涵盖准备攻略、刷题指南、内推和AI公司清单等资料)
materialsvirtuallab/pyhull
Pyhull is a Python wrapper to Qhull (http://www.qhull.org/) for the computation of the convex hull, Delaunay triangulation and Voronoi diagram.
rdkit/rdkit
The official sources for the RDKit library
Light-City/CPlusPlusThings
C++那些事
pyg-team/pytorch_geometric
Graph Neural Network Library for PyTorch
YuanchenBei/Awesome-Pretraining-for-Graph-Neural-Networks
A curated list of papers on pre-training for graph neural networks (Pre-train4GNN).
TrustAGI-Lab/Awesome-Graph-Neural-Networks
Paper Lists for Graph Neural Networks
materialsinnovation/pymks
Materials Knowledge System in Python
materialsvirtuallab/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
hackingmaterials/matminer
Data mining for materials science
ddbourgin/numpy-ml
Machine learning, in numpy
MaterSim/PyXtal
A code to generate atomic structure with symmetry
meta-llama/codellama
Inference code for CodeLlama models
materialsproject/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
pytorch/ignite
High-level library to help with training and evaluating neural networks in PyTorch flexibly and transparently.
usnistgov/jarvis_leaderboard
A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
robinruff/gcnn_keras
Graph convolution with tf.keras
hyllios/CGAT
Crystal graph attention neural networks for materials prediction
Tinystormjojo/geo-CGNN
Tony-Y/oqmd-v1.2-dataset-for-cgnn
snap-stanford/ogb
Benchmark datasets, data loaders, and evaluators for graph machine learning
graphdeeplearning/benchmarking-gnns
Repository for benchmarking graph neural networks
zetayue/MXMNet
Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"
shuix007/HMGNN
Heterogeneous Molecular Graph Neural Network
dcccc/LC_NET
a universal machine learning model for predicting properties of Chemical Compounds
fredjo89/heterogeneous-mpnn
Implementation of a heterogeneous version of the GNN method MPNN with running code to try it out.
teddykoker/mpnn-for-quantum-chem
Pytorch implementation of MPNN for Quantum Chemistry