Breakthroughs in molecular and materials discovery require meaningful outliers to be
identified in existing trends. As knowledge accumulates, the inherent bias of human intuition …

Molecule design is a fundamental problem in molecular science and has critical applications
in a variety of areas, such as drug discovery, material science, etc. However, due to the large …

Machine learning (ML) is having an increasing impact on the physical sciences,
engineering, and technology and its integration into molecular simulation frameworks holds …

Data-driven approaches have been revolutionizing materials science and materials
discovery in the past years. Especially when coupled with other computational physics …

Large language models (LLMs) are able to do accurate classification with zero or only a few
examples (in-context learning). We show a prompting system that enables regression with …

Molecular photoswitches are the foundation of light-activated drugs. A key photoswitch is
azobenzene, which exhibits trans–cis isomerism in response to light. The thermal half-life of …

Atmospheric water harvesting based on metal–organic frameworks (MOFs) is an emerging
technology to potentially mitigate water scarcity. Because of the tremendously large number …

Abstract Li 10 Ge (PS 6) 2 (LGPS) is a highly concentrated solid electrolyte, in which
Coulombic repulsion between neighboring cations is hypothesized as the underlying reason …

Green hydrogen production is crucial for a sustainable future, but current catalysts for the
oxygen evolution reaction (OER) suffer from slow kinetics, despite many efforts to produce …

The validity of the Classical Nucleation Theory (CNT), the standard tool for describing and
predicting nucleation kinetics in metastable systems, has been under scrutiny for almost a …