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3d-emgp

[AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"

aaai2022

ai2bmd

AI-powered ab initio biomolecular dynamics simulation

awesome-ebm

Collecting research materials on EBM/EBL (Energy Based Models, Energy Based Learning)

chem-bert

pre-training BERT with molecular data

clofnet

codexglue

CodeXGLUE

confgf

Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).

confvae-icml21

cuhk-phd-thesis-template

CUHK PhD Thesis Template

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dgl-lifesci

Python package for graph neural networks in chemistry and biology

diffusion

Denoising Diffusion Probabilistic Models

dig

A library for graph deep learning research

directed-graph

e3nn

A modular framework for neural networks with Euclidean symmetry

egnn

E(n)-GNN

g-meta

Graph meta learning via local subgraphs (NeurIPS 2020)

g2sat

G2SAT: Learning to Generate SAT Formulas

gen

Official Code Repository for the paper "Learning to Extrapolate Knowledge: Transductive Few-shot Out-of-Graph Link Prediction" (NeurIPS 2020).

geom-gcn

Geom-GCN: Geometric Graph Convolutional Networks

graph-generation

GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models

graph2nn-1

code for paper "Graph Structure of Neural Networks"

graphretro

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

graphscorematching

Official implementation for the paper: Permutation Invariant Graph Generation via Score-Based Generative Modeling

graphsfewshot

Few Shot Learning on Graphs

grover

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data

h2gcn

Boost learning for GNNs from the graph structure under challenging heterophily settings. (NeurIPS'20)

lsr-mp

mars

MARS: Markov Molecular Sampling for Multi-objective Drug Discovery (ICLR 2021)