sciai-lab/structures25-nuclear-gradients
https://huggingface.co/sciai-lab/structures25-nuclear-gradientsThis repository provides four SCIAI-DFT models for density optimization and geometry optimization with machine-learned orbital-free density functional theory (ML-OFDFT).
Sourced from
- HuggingFace — sciai-lab/structures25-nuclear-gradients
Related resources
microsoft/skala-1.1
by microsoftIn pursuit of the universal functional for density functional theory (DFT), the OneDFT team from Microsoft Research AI for Science has developed the Skala-1.1 exchange-correlation functional, as introduced in Accurate and scalable exchange-correlation with deep learning, Luise et al. 2025.
microsoft/skala-1.0
by microsoftIn pursuit of the universal functional for density functional theory (DFT), the OneDFT team from Microsoft Research AI for Science has developed the Skala-1.0 exchange-correlation functional, as introduced in Accurate and scalable exchange-correlation with deep learning (arXiv v5), Luise et al.
sciai-lab/boa
by sciai-labTrained checkpoints for the ICLR 2026 paper A Function-Centric Graph Neural Network Approach For Predicting Electron Densities.
Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.
Another list focuses on Python stuff related to Chemistry.
Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)