faerte/neural_paw_dft

Trained checkpoints for the ICLR 2026 paper A Function-Centric Graph Neural Network Approach For Predicting Electron Densities.

Sage-SciPerception Scientific perception for language models · 书生·元征 Connect crystals, spectra, biological sequences, and biosignals to language models through trained projectors. Continuously expanding scientific modalities, tasks, and language model support.

Weights for Where Should Physics Enter a Molecular Crystal Generator? (Haocheng Tang, Junmei Wang, Wengong Jin).

Machine-learned orbital-free density functional theory

This repository contains data and checkpoints for the paper: Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching (arXiv).