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diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

dig

A library for graph deep learning research

dimenet

DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)

dlscore

DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity

eagcn

Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling

equibind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

equidock_public

EquiDock: geometric deep learning for fast rigid 3D protein-protein docking

evolvegcn

Code for EvolveGCN: Evolving Graph Convolutional Networks for Dynamic Graphs

fastgcn

The sample codes for our ICLR18 paper "FastGCN: Fast Learning with Graph Convolutional Networks via Importance Sampling""

fate

An Industrial Grade Federated Learning Framework

flexgen

Running large language models like OPT-175B/GPT-3 on a single GPU. Focusing on high-throughput large-batch generation.

fragat

FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction

g-schnet

G-SchNet - a generative model for 3d molecular structures

geomol

gnina

A deep learning framework for molecular docking

graphchi-cpp

GraphChi's C++ version. Big Data - small machine.

graphdta

GraphDTA: Predicting drug-target binding affinity with graph neural networks

graphlab

Graphlab from CMU: A New Parallel Framework for Machine Learning

graphlab-1

graph_space_gps

Isotropic Gaussian Processs on Finite Spaces of Graphs (AISTATS 2023)

hadoop-louvain-community

Map Reduce Implementation of a community detection algorithm extending Louvain method for community detection.

hlms

Human Liver Microsomal Stability

janusgraph-csv-importer

An open source Java library to import CSV files into JanusGraph.

janusgraph-data-importer

janusgraph data importer

janusgraph-utils

Develop a graph database app using JanusGraph

kdeep

Implementation of the Kdeep Paper

ligand_aligner

Python script for Pymol that aligns a complex forming a halogen bond and a precomputed charge cloud to a ligand

livestrategyengine

WeQuant微宽网-比特币量化交易/优质策略源码/精准回测/免费实盘，尽在微宽网

masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

mat

The official implementation of the Molecule Attention Transformer.