3 papers
cond-mat.mtrl-sci2026
ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities
Tri Minh Nguyen, Sherif Abdulkader Tawfik, Truyen Tran +1
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-…
physics.soc-ph2025
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
cs.LG2024
Efficient Symmetry-Aware Materials Generation via Hierarchical Generative Flow Networks
Tri Minh Nguyen, Sherif Abdulkader Tawfik, Truyen Tran +3
Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properti…