Update: 2025.01.02

📈 Trending Up

Projects that have a higher project-quality score compared to the last update. There might be a variety of reasons, such as increased downloads or code activity.

• dgl-lifesci (🥇24 · ⭐ 740 · 💀) - Python package for graph neural networks in chemistry and biology. Apache-2
• ChemCrow (🥇18 · ⭐ 660 · 📈) - Open source package for the accurate solution of reasoning-intensive chemical tasks. MIT ai-agent
• GT4SD (🥇18 · ⭐ 340 · 📈) - GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process. MIT pretrained drug-discovery rep-learn
• Orb Models (🥈18 · ⭐ 220 · 🐣) - ORB forcefield models from Orbital Materials. Custom ML-IAP pretrained
• Rascaline (🥇16 · ⭐ 49 · 📈) - Computing representations for atomistic machine learning. BSD-3 Rust C++

📉 Trending Down

Projects that have a lower project-quality score compared to the last update. There might be a variety of reasons such as decreased downloads or code activity.

• FAIR Chemistry datasets (🥇25 · ⭐ 940 · 📉) - Datasets OC20, OC22, etc. Formerly known as Open Catalyst Project. MIT catalysis
• MPContribs (🥇22 · ⭐ 37 · 📉) - Platform for materials scientists to contribute and disseminate their materials data through Materials Project. MIT
• DeepQMC (🥇20 · ⭐ 360 · 📉) - Deep learning quantum Monte Carlo for electrons in real space. MIT
• tinker-hp (🥉9 · ⭐ 82 · 📉) - Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs. Custom
• fplib (🥉8 · ⭐ 7 · 📉) - libfp is a library for calculating crystalline fingerprints and measuring similarities of materials. MIT C-lang single-paper

➕ Added Projects

Projects that were recently added to this best-of list.

• MLIPX - Machine-Learned Interatomic Potential eXploration (🥈14 · ⭐ 62 · 🐣) - Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned.. MIT benchmarking viz workflows