ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.

국가법령정보MCP | 법제처 41개 API → 16개 MCP 도구. 법령·판례·조례·조약을 AI로 검색·조회·분석 + LLM 환각 방지 인용 검증 | 41 Korean legal APIs → 16 MCP tools with AI citation hallucination guard

Chai-1, SOTA model for biomolecular structure prediction

MCGrad is a scalable and easy-to-use tool for multicalibration. It ensures your ML model predictions are well-calibrated not just globally (across all data), but also across virtually any segment d…

Community-maintained Boltz fork with bug fixes, broader compatibility, and CI.

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Use Garry Tan's exact Claude Code setup: 23 opinionated tools that serve as CEO, Designer, Eng Manager, Release Manager, Doc Engineer, and QA

[TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design

Curated academic CV templates and guidelines for PhD students, researchers, and faculty job applicants.

PDF Parser for AI-ready data. Automate PDF accessibility. Open-source.

Code Editor for the AI Agents Era - Run an army of Claude Code, Codex, etc. on your machine

Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion

A set of ready to use Agent Skills for research, science, engineering, analysis, finance and writing.

Open-source text-to-SQL and text-to-chart GenBI agent with a semantic layer. Ask your database questions in natural language — get accurate SQL, charts, and BI insights. Supports 12+ data sources (…

"DeepInnovator: AI Research Assistant - Idea Spark & Scientific Discovery"

Bayesian Optimization for protein design and mining

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

A LLM-based Agent Framework for Drug Discovery

Universal memory layer for AI Agents

Paper list for equivariant neural network

Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)

MCP server that enables language models to interact with RDKit through natural language

A modular framework for neural networks with Euclidean symmetry

Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.

The agent harness performance optimization system. Skills, instincts, memory, security, and research-first development for Claude Code, Codex, Opencode, Cursor and beyond.

Code repo for "A Simple Baseline for Bayesian Uncertainty in Deep Learning"

Uncertainty Toolbox: a Python toolbox for predictive uncertainty quantification, calibration, metrics, and visualization

Code for paper Trustworthy Multimodal Regression with Mixture of Normal-inverse Gamma Distributions.