3 papers
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…
physics.chem-ph2024
Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
Tianbo Li, Min Lin, Stephen Dale +4
We present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunc…
cs.LG2023
Nonparametric Generative Modeling with Conditional Sliced-Wasserstein Flows
Chao Du, Tianbo Li, Tianyu Pang +2
Sliced-Wasserstein Flow (SWF) is a promising approach to nonparametric generative modeling but has not been widely adopted due to its suboptimal generative quality and lack of cond…