[upstream-sync] README.md from ai-boost/awesome-ai-for-science@ca4bd58e [catalogue]

2026-08-22 04:41:24 +00:00
1 changed files with 3 additions and 4 deletions
@@ -2,9 +2,9 @@
 title: "Readme"
 task: ""
 lineage_type: import
-upstream_source: https://github.com/ai-boost/awesome-ai-for-science/blob/c7a67cd2/README.md
-upstream_sha: c7a67cd2
-imported_at: 2026-08-23
+upstream_source: https://github.com/ai-boost/awesome-ai-for-science/blob/ca4bd58e/README.md
+upstream_sha: ca4bd58e
+imported_at: 2026-08-22
 prompt_class: catalogue
 upstream_changes: accepted
 author: upstream
@@ -706,7 +706,6 @@ validated: false
 #### Materials Discovery
 - [GNoME](https://github.com/google-deepmind/materials_discovery) - DeepMind's graph neural network for materials exploration, discovering 2.2M new crystal structures (380K most stable) equivalent to 800 years of traditional research, with 520K+ materials dataset open-sourced (Nature 2023)
 - [FAIRChem (OMat24)](https://github.com/FAIR-Chem/fairchem) - Meta's comprehensive ML ecosystem for materials/chemistry with 118M+ DFT calculations, EquiformerV2 models achieving top Matbench Discovery performance
- [Skala 1.1 (Microsoft Research, 2026)](https://github.com/microsoft/skala) - Neural network-based exchange-correlation functional for density functional theory (DFT) that surpasses state-of-the-art hybrid functionals in accuracy for main-group thermochemistry, kinetics, and non-covalent interactions at semi-local DFT cost; includes PySCF/GPU4PySCF/ASE bindings and C++/Fortran integrations (248+ stars, MIT License)
 - [All-atom Diffusion Transformers (ADiT)](https://github.com/facebookresearch/all-atom-diffusion-transformer) - Unified latent diffusion transformer that jointly generates periodic crystals and non-periodic molecules, scaling to 500M parameters with SOTA results on QM9, MP20, and GEOM-DRUGS (Meta FAIR, ICML 2025, 310+ stars)
 - [JARVIS](https://github.com/usnistgov/jarvis) - NIST's open-source platform for data-driven atomistic materials design, integrating DFT datasets (JARVIS-DFT), machine learning property prediction (JARVIS-ML), and a comprehensive leaderboard for benchmarking materials AI methods across the periodic table (384+ stars)
 - [NVIDIA ALCHEMI Toolkit](https://github.com/NVIDIA/nvalchemi-toolkit) - Developer toolkit for accelerating training and inference for AI in chemistry and material science, providing optimized GPU-accelerated workflows for molecular and materials machine learning (NVIDIA, 2026)