Stars
Open-source deep-learning framework for building, training, and fine-tuning deep learning models using state-of-the-art Physics-ML methods
ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.
Complete Claude Code configuration collection - agents, skills, hooks, commands, rules, MCPs. Battle-tested configs from an Anthropic hackathon winner.
Claude Code skill implementing Manus-style persistent markdown planning — the workflow pattern behind the $2B acquisition.
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…
🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction
An Open-source RL System from ByteDance Seed and Tsinghua AIR
Fully open reproduction of DeepSeek-R1
800,000 step-level correctness labels on LLM solutions to MATH problems
verl: Volcano Engine Reinforcement Learning for LLMs
Analyzing chemical databases and predicting reaction conditions with cheminformatics
[ICLR 2026] Code, benchmark and environment for "ScienceBoard: Evaluating Multimodal Autonomous Agents in Realistic Scientific Workflows"
overview of datasets for ML in chemistry
Robust recipes to align language models with human and AI preferences
[EMNLP 2024] mDPO: Conditional Preference Optimization for Multimodal Large Language Models.
LucaProt: A novel deep learning framework that incorporates protein amino acid sequence and structural information to predict protein function.
Chat language model that can use tools and interpret the results
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
TAG-Bench: A benchmark for table-augmented generation (TAG)
Official repository for "Scaling Retrieval-Based Langauge Models with a Trillion-Token Datastore".
Official repository for KoMT-Bench built by LG AI Research
A modular framework for neural networks with Euclidean symmetry
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.