1 citations · 1 across the 4 of their papers we have counts for
4 papers
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…
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…
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…
D4FT: A Deep Learning Approach to Kohn-Sham Density Functional Theory
Tianbo Li, Min Lin, Zheyuan Hu +6
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a syst…