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Focusing AI+Drug
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Focusing AI+Drug

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An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization strategy, enabling rapid, unbiased structure prediction across t…

Python 8 1 Updated Dec 3, 2025

Algorithms to analyze and predict molecular structures

Python 24 6 Updated Jul 4, 2025

[NeurIPS 2025] PRING: Rethinking Protein-Protein Interaction Prediciton from Pairs to Graphs

Python 16 1 Updated Oct 1, 2025

MeshGPT: Generating Triangle Meshes with Decoder-Only Transformers

Python 414 43 Updated Feb 12, 2025

Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.

Python 177 34 Updated Sep 19, 2025

A minimal implementation of diffusion models for text generation

Python 407 38 Updated May 11, 2023

Code for deep learning guided design of dynamic proteins

Python 31 4 Updated Jul 16, 2024
Python 41 5 Updated Jul 13, 2025

Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >

Python 315 37 Updated Sep 14, 2025

P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching

Python 43 1 Updated May 22, 2025

Implementation of paper "Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens"

Python 139 15 Updated Apr 21, 2025

Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)

Python 29 5 Updated Oct 23, 2025

中文版学术主页

SCSS 193 314 Updated Jan 3, 2026

an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets

Python 153 19 Updated May 14, 2025

Easy to get started with molecular dynamics simulation.

Shell 62 10 Updated Jun 11, 2025

No fortress, purely open ground. OpenManus is Coming.

Python 52,390 9,207 Updated Jan 5, 2026

Let LLM run your MDs.

Python 241 41 Updated Sep 18, 2025

收集各大AndroidTV的apk应用,可免费看vip和国外电影电视。如大家有也可以贡献一下。

Java 5,509 519 Updated Dec 19, 2025

DeepGEMM: clean and efficient FP8 GEMM kernels with fine-grained scaling

Cuda 6,042 791 Updated Jan 6, 2026

FastAPI framework, high performance, easy to learn, fast to code, ready for production

Python 93,843 8,484 Updated Jan 7, 2026

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

Python 715 115 Updated Dec 16, 2025

LLM API 管理 & 分发系统,支持 OpenAI、Azure、Anthropic Claude、Google Gemini、DeepSeek、字节豆包、ChatGLM、文心一言、讯飞星火、通义千问、360 智脑、腾讯混元等主流模型,统一 API 适配,可用于 key 管理与二次分发。单可执行文件,提供 Docker 镜像,一键部署,开箱即用。LLM API management & k…

JavaScript 28,917 5,633 Updated Nov 20, 2025

使用Deepseek学习微信指定好友的聊天记录,并模仿本人与该好友继续聊天

Python 13 Updated Feb 1, 2025

🤖一个基于 WeChaty 结合 DeepSeek / ChatGPT / Kimi / 讯飞等Ai服务实现的微信机器人 ,可以用来帮助你自动回复微信消息,或者管理微信群/好友,检测僵尸粉等...

JavaScript 9,493 1,114 Updated Jan 8, 2026

Firmware patcher for Xiaomi routers

Python 2,337 295 Updated Jan 6, 2026

Diffusion models of protein structure; trigonometry and attention are all you need!

Jupyter Notebook 560 72 Updated Dec 12, 2023

[NeurIPS 2024 Best Paper Award][GPT beats diffusion🔥] [scaling laws in visual generation📈] Official impl. of "Visual Autoregressive Modeling: Scalable Image Generation via Next-Scale Prediction". A…

Jupyter Notebook 8,581 554 Updated Nov 10, 2025

[🔥updating ...] AI 自动量化交易机器人(完全本地部署) AI-powered Quantitative Investment Research Platform. 📃 online docs: https://ufund-me.github.io/Qbot ✨ :news: qbot-mini: https://github.com/Charmve/iQuant

Jupyter Notebook 15,698 2,239 Updated Jul 6, 2025

Making Protein Design accessible to all via Google Colab!

Python 866 213 Updated Dec 8, 2025
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