2025

December

Unraveling learning characteristics of transformer models for molecular design

2024

December

Protocol to calculate and compare exact Shapley values for different kernels in support vector machine models using binary features

August

Machine learning models with distinct Shapley value explanations decouple feature attribution and interpretation for chemical compound predictions

March

Relationship between prediction accuracy and uncertainty in compound potency prediction using deep neural networks and control models

2020

October

Chemical Reactivity of Supported ZnO Clusters: Undercoordinated Zinc and Oxygen Atoms as Active Sites

August

Influence of Strain on Acid–Basic Properties of Oxide Surfaces

May

Precursor chemistry of h-BN: adsorption, desorption, and decomposition of borazine on Pt(110)