Stars
When Agent Becomes the Scientist – Building Closed-Loop System from Hypothesis to Verification
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
Qwen3-VL is the multimodal large language model series developed by Qwen team, Alibaba Cloud.
open-source feature selection repository in python
A Python wrapper for the Chemistry Development Kit (CDK)
😎 A curated list of awesome Molecular Dynamics libraries, tools and software.
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
BioPhi is an open-source antibody design platform. It features methods for automated antibody humanization (Sapiens), humanness evaluation (OASis) and an interface for computer-assisted antibody se…
💻 A curated list of papers and resources for multi-modal Graphical User Interface (GUI) agents.
A lightweight, powerful framework for multi-agent workflows
all of the workflows of n8n i could find (also from the site itself)
Fair-code workflow automation platform with native AI capabilities. Combine visual building with custom code, self-host or cloud, 400+ integrations.
Agent Reinforcement Trainer: train multi-step agents for real-world tasks using GRPO. Give your agents on-the-job training. Reinforcement learning for Qwen2.5, Qwen3, Llama, and more!
Agent framework and applications built upon Qwen>=3.0, featuring Function Calling, MCP, Code Interpreter, RAG, Chrome extension, etc.
Train transformer language models with reinforcement learning.
Official code repo for the paper "ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving" (previously "Tooling or Not Tooling? The Impact of Tools on Language Agents fo…
Agentic framework for computational chemistry and materials science workflows
FAIR Chemistry's library of machine learning methods for chemistry
[NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation
"RAG-Anything: All-in-One RAG Framework"
⚡️ GenBI (Generative BI) queries any database in natural language, generates accurate SQL (Text-to-SQL), charts (Text-to-Chart), and AI-powered business intelligence in seconds.
TaskFlowAI is a lightweight and flexible framework designed for creating AI-driven task pipelines and multi-agent workflows. It provides developers with a streamlined approach to building agentic s…
User friendly and accurate binder design pipeline
[NeurIPS2025] "AI-Researcher: Autonomous Scientific Innovation" -- A production-ready version: https://novix.science/chat
🔥 MaxKB is an open-source platform for building enterprise-grade agents. MaxKB 是强大易用的开源企业级智能体平台。
MDocAgent: A Multi-Modal Multi-Agent Framework for Document Understanding
MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs.