Xiangyan93

sygma

A python library for prediction of drug metabolites

scikit-optimize

Sequential model-based optimization with a `scipy.optimize` interface

bmdal_reg

Deep Batch Active Learning for Regression

rogi

Measures of roughness for molecular property landscapes

Swarm-CG

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

ParmEd

Parameter/topology editor and molecular simulator

plumed2

Development version of plumed 2

GraphGPS

Recipe for a General, Powerful, Scalable Graph Transformer

Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.

LDR

The official PyTorch implementation of the paper: Xili Dai, Shengbang Tong, et al. "Closed-Loop Data Transcription to an LDR via Minimaxing Rate Reduction.".

ReduNet

ReduNet

FP_RF_XAI

mcr2

Official Implementation of Learning Diverse and Discriminative Representations via the Principle of Maximal Coding Rate Reduction (2020)

redunet_paper

Official NumPy Implementation of Deep Networks from the Principle of Rate Reduction (2021)

FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow

NeuralForceField

Neural Network Force Field based on PyTorch

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

GraphXAI

GraphXAI: Resource to support the development and evaluation of GNN explainers

gnina

A deep learning framework for molecular docking

AutoDock-Vina

AutoDock Vina

chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

ivy

The Unified AI Framework

modAL

A modular active learning framework for Python

graph_nets

Build Graph Nets in Tensorflow

graph-attribution

Codebase for Evaluating Attribution for Graph Neural Networks.

xaibench_tf

Supporting models and data to doi 10.1021/acs.jcim.1c01163

mhn-react

Modern Hopfield Network (MHN) for template relevance prediction

FunFact

Tensor decomposition with arbitrary expressions: inner, outer, elementwise operators; nonlinear transformations; and more.

chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.