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Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Official electron build of draw.io
The official code-release for the paper Equivariant Masked Position Prediction for Efficient Molecular Representation (ICLR 2025)
Everything about note management. All in Zotero.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Featuring powerful AI capabilities and supporting various e-book formats, it makes reading smarter and more focused. 集成多种 AI 能力，支持丰富的电子书格式，让阅读更智能、更专注。
Auto3D generates low-energy conformers from SMILES/SDF
AI-powered ab initio biomolecular dynamics simulation
Unleash Next-Level AI! 🚀 💻 Code Generation: DeepSeek r1 + Claude 3.7 Sonnet - Unparalleled Performance! 📝 Content Creation: DeepSeek r1 + Gemini 2.0 - Superior Quality! 🔌 OpenAI-Compatible. 🌊 Strea…
"Your Fully-Automated Personal AI Assistant, and Open-Source & Cost-Efficient Alternative to OpenAI's Deep Research"
List the AI for Science papers accepted by top conferences
Artificial Intelligence Research for Science (AIRS)
Install add-ons directly in Zotero | Zotero Add-on Market | Zotero插件市场
Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
Wraps PyTorch code in a JIT-compatible way for JAX. Supports automatically defining gradients for reverse-mode AutoDiff.
Give Cursor Agent an AI Team and Advanced Skills
Model Context Protocol Servers
为GPT/GLM等LLM大语言模型提供实用化交互接口，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持chatglm3等本地模型。接入通义千问, deepseekcoder, 讯飞星火, 文心一言, llama2, rwkv, claude2, m…
🧠 MCP server implementing RAT (Retrieval Augmented Thinking) - combines DeepSeek's reasoning with GPT-4/Claude/Mistral responses, maintaining conversation context between interactions.
Let your Claude able to think
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
A simple Python Pydantic model for Honkai: Star Rail parsed data from the Mihomo API.