most citedFoundation Models for Discovery and Exploration in Chemical Space

2 citations · 2 across the 5 of their papers we have counts for

collaborators

5 papers

physics.chem-ph2025★ 2 cited

Foundation Models for Discovery and Exploration in Chemical Space

Alexius Wadell, Anoushka Bhutani, Victor Azumah +26

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches…

cs.LG2025

The False Promise of Zero-Shot Super-Resolution in Machine-Learned Operators

Mansi Sakarvadia, Kareem Hegazy, Amin Totounferoush +4

A core challenge in scientific machine learning, and scientific computing more generally, is modeling continuous phenomena which (in practice) are represented discretely. Machine-l…

cs.LG2025

Residuals Are Not Enough: Limits of Physics-Informed Pre-Training for Scientific Foundation Models

Amin Totounferoush, Serge Kotchourko, Michael W. Mahoney +1

Scientific foundation models (SciFMs) aim to learn generalizable representations of physical systems governed by partial differential equations (PDEs), enabling transfer across tas…

cs.LG2025

Recency Biased Causal Attention for Time-series Forecasting

Kareem Hegazy, Michael W. Mahoney, N. Benjamin Erichson

Recency bias is a useful inductive prior for sequential modeling: it emphasizes nearby observations and can still allow longer-range dependencies. Standard Transformer attention la…

cs.LG2025

Neural equilibria for long-term prediction of nonlinear conservation laws

J. Antonio Lara Benitez, Kareem Hegazy, Junyi Guo +3

Nonlinear conservation laws govern a broad class of important physical systems in science and industry and are central to scientific machine learning (SciML). Large general-purpose…