clecust

Active-Learning-Framework

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.

cpi_cpp

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).

DMCG

e3nn

A modular framework for neural networks with Euclidean symmetry

e3nn-jax

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.

mace-jax

MDsim

Training and simulating MD with ML force fields

mlff

Build neural networks for machine learning force fields with JAX

Molecular-graph-BERT

semi-supervised learning for molecular property prediction

ms4mace

MVision

机器人视觉 移动机器人 VS-SLAM ORB-SLAM2 深度学习目标检测 yolov3 行为检测 opencv PCL 机器学习 无人驾驶

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