molSimplify code

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

🎓 Path to a free self-taught education in Computer Science!

13th RDKit UGM. 11-13 September in Zurich, Switzerland

Parallel computing with task scheduling

Simple, lightweight package for genetic algorithms on molecules

A large (+2500) collection of color maps for Python

Browse SDFiles for unsanitizable molecules for manual intervention and fix

Dashboards and notebooks in a single place. Create powerful and flexible dashboards using code, or build beautiful Notion-like notebooks and share them with your team.

The AI Code Editor

Curate datasets with ease.

Official Python client for accessing ChEMBL API

De Novo Drug Design with RNNs and Transformers

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning

20+ high-performance LLMs with recipes to pretrain, finetune and deploy at scale.

A 4-hour coding workshop to understand how LLMs are implemented and used

🤯 Lobe Chat - an open-source, modern-design AI chat framework. Supports Multi AI Providers( OpenAI / Claude 3 / Gemini / Ollama / Azure / DeepSeek), Knowledge Base (file upload / knowledge manageme…

LinkedIn_AIHawk is a tool that automates the jobs application process on LinkedIn. Utilizing artificial intelligence, it enables users to apply for multiple job offers in an automated and personali…

An open-source RAG-based tool for chatting with your documents.

Repositório para disponibilização de informações e materiais da disciplina GB-500–TEMC: Modelos Compartimentais em Epidemiologia e Inferência Bayesiana

A one hour introduction to evolutionary multi-objective optimization using IPython notebooks.

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Flax is a neural network library for JAX that is designed for flexibility.

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

A CI/CD template for python projects using github actions

Refined and extended version of ChemTS

Dashboard navigator plugin for Obsidian.

An extremely fast Python package and project manager, written in Rust.