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attentivefp

bilateral-filter-python

black-friday

char-rnn-poet

Simple two-layer LSTM network to generate Tang poems （七绝）

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dgl-lifesci

Python package for graph neural networks in chemistry and biology

espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

hgcn

Hyperbolic Graph Convolutional Networks in PyTorch.

hgnn

Hyperbolic Graph Neural Networks

molr

Chemical-Reaction-Aware Molecule Representation Learning

monn

MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Proteins

multitask-learning

MSc group project: Reproduction of 'Multi-Task Learning using Uncertainty to Weigh Losses for Scene Geometry and Semantics'; A. Kendall, Y. Gal, R. Cipolla

onionnet

A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction

rdkit

The official sources for the RDKit library

reaction-gcnn

Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions

segsa_dta

shap

A game theoretic approach to explain the output of any machine learning model.

star

STAR: A Concise Deep Learning Framework for Citywide Human Mobility Prediction, MDM, 2019

torsionnet

A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM

transformercpi

TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments https://doi.org/10.1093/bioinformatics/btaa524