Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" …

JavaScript Gaussian Splatting library.

Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)

Development repository for the Triton language and compiler

[NeurIPS 2023] "Combating Bilateral Edge Noise for Robust Link Prediction"

RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability

Human-annotated Mappings Dataset for Molecular Graph Partition

Official Implementation of KDD 2023 paper: "Pyramid Graph Neural Network: A Graph Sampling and Filtering Approach for Multi-scale Disentangled Representations"

A Natural Language Inference (NLI) model based on Transformers (BERT and ALBERT)

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactio…

Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool

A Deep Learning Python Toolkit for Healthcare Applications.

An open-source tool-augmented conversational language model from Fudan University

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

Generative Adversarial Network for Tree Structured Data

Let us control diffusion models!

Listing of papers about machine learning for proteins.

🔥🔥🔥 Latest works on video streaming/processing/analysis

[AAAI 2023] Contrastive Masked Autoencoders for Self-Supervised Video Hashing

A list of deep learning implementations in biology

The official implementation of our paper "MoleRec: Combinatorial Drug Recommendation with Substructure-Aware Molecular Representation Learning" (TheWebConf 2023).

[ICCV-2023] Official code for work "HumanMAC: Masked Motion Completion for Human Motion Prediction".

🚀🀄️ A fast and strong AI for riichi mahjong, powered by Rust and deep reinforcement learning.

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"