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Starred repositories
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
微舆：人人可用的多Agent舆情分析助手，打破信息茧房，还原舆情原貌，预测未来走向，辅助决策！从0实现，不依赖任何框架。
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Development repository for the Triton language and compiler
Hackable and optimized Transformers building blocks, supporting a composable construction.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
This software is a general purpose classical simulation package. Online documentation available at:
DiffSinger: Singing Voice Synthesis via Shallow Diffusion Mechanism (SVS & TTS); AAAI 2022; Official code
Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning"
A collection of notebooks/recipes showcasing some fun and effective ways of using Claude.
Convert documentation websites, GitHub repositories, and PDFs into Claude AI skills with automatic conflict detection
Orbital transfer and automatic multi-reference calculation for quantum chemistry
Open, production-ready AI agent orchestration: deterministic workflows, any model/tool, governed spend
A cryptocurrency trading API with more than 100 exchanges in JavaScript / TypeScript / Python / C# / PHP / Go
Details on how to get Binance public data
Crystal graph convolutional neural networks for predicting material properties.
An Implementation of the Uni-Mol model in the transformers library.
Muon is an optimizer for hidden layers in neural networks
Electronegativity equilibration model for atomic partial charges
RAG Web UI is an intelligent dialogue system based on RAG (Retrieval-Augmented Generation) technology.
[NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.
Torch implementation of https://github.com/grimme-lab/g-xtb/
US EPA's Toxicity Reference Database (ToxRefDB)