Source code for the X Recommendation Algorithm

"AI-Researcher: Autonomous Scientific Innovation" -- A production-ready version: https://novix.science/chat

Define, Prompt and Test MCP enabled Agents and Workflows

2D Protein-Ligand Interaction Generator with PLIP output

SDK for UI over MCP. Create next-gen UI experiences!

Mixed continous/categorical flow-matching model for de novo molecule generation.

A generalized computational framework for biomolecular modeling.

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Molecular docking with Gaussian Boson Sampling(reproduction)

Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction

rl from zero pretrain, can it be done? yes.

This repo builds a docker image with OpenMM and CUDA, using miniconda.

Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

Uni-Dock: a GPU-accelerated molecular docking program

Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design

Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.

Official repository for MolCRAFT series

Practical Cheminformatics Tutorials

Web-based molecule sketcher

an open high-performance Optical Character Recognition (OCR) toolkit

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning

Biomni: a general-purpose biomedical AI agent

Protein Engineering via Exploration of an Energy Landscape

A multi-agent orchestration framework that works with any agent framework

BharatMLStack is an open-source, end-to-end machine learning infrastructure stack built at Meesho to support real-time and batch ML workloads at Bharat scale

Reimagine simulations: OctCoder, a Text-2-Simulation agentic system

This API provides programmatic access to the AlphaGenome model developed by Google DeepMind.