clecust's repositories
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
awesome-chatgpt-prompts-zh
ChatGPT 中文调教指南。怎么让它听你的话。
code-1
Compilation of R and Python programming codes on the Data Professor YouTube channel.
deep-active-learning
Deep Active Learning
deepALplus
This is a toolbox for Deep Active Learning, an extension from previous work https://github.com/ej0cl6/deep-active-learning (DeepAL toolbox).
dpgen-e3nn
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
e3nn
A modular framework for neural networks with Euclidean symmetry
GAMD
Data and code for graph neural network accelerated molecular dynamics
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
equiformer
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Graphormer
Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.
MDsim
Training and simulating MD with ML force fields
mlff
Build neural networks for machine learning force fields with JAX
MXMNet
Source code for our paper "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"
NeuralForceField
Neural Network Force Field based on PyTorch
ocp
https://opencatalystproject.org/
PaiNN-in-PyG
Implementing PaiNN in Pytorch Geometric
pytorch_active_learning
PyTorch Library for Active Learning to accompany Human-in-the-Loop Machine Learning book
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
Steerable-E3-GNN
E(3) Steerable Graph Neural Network
torchani
Accurate Neural Network Potential on PyTorch
TorsiFlex
A program for the conformational search in flexible acyclic molecules
xtb-python
Python API for the extended tight binding program package