A trainable PyTorch reproduction of AlphaFold 3.

A generative world for general-purpose robotics & embodied AI learning.

Code for running RFdiffusion

[WWW'25] IceBerg: Debiased Self-Training for Class-Imbalanced Node Classification

Chemcrow

Molecular dynamics simulations with an LLM agent

DSPy: The framework for programming—not prompting—language models

LlamaIndex is the leading framework for building LLM-powered agents over your data.

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

ChatMol

Installer & Activited Microsoft Office For MacOS

[NeurIPS'23] Graph Mixture of Experts: Learning on Large-Scale Graphs with Explicit Diversity Modeling. Haotao Wang, Ziyu Jiang, Yuning You, Yan Han, Gaowen Liu, Jayanth Srinivasa, Ramana Rao Kompe…

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

Benchmarks for generative chemistry

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

Multi-Objective Reinforcement Learning

Official code repository for the paper Drug Discovery with Dynamic Goal-aware Fragments (ICML 2024)

Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)

AlphaFold 3 inference pipeline.

NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization

Official Repository for the Uni-Mol Series Methods

"GraphSHA: Synthesizing Harder Samples for Class-Imbalanced Node Classification" in KDD'23

Uncover meaningful structures of latent spaces learned by generative models with flows!

"GADBench: Revisiting and Benchmarking Supervised Graph Anomaly Detection" in NeurIPS 2023

TAM: Topology-Aware Margin Loss for Class-Imbalanced Node Classification