Papers

Learning characteristics of transformer models are studied using control calculations and dataset maniputlation.

Unraveling learning characteristics of transformer models for molecular design

The learning characteristics of transformer based models for generative compound designs are studied using control calculations and careful manipulation of datasets.

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

A protocol to calculate and compare exact Shapley values for support vector machine models with commonly used kernels and binary input features is developed.

Workflow of the porposed method, after the activity prediction, Shapley Values are calculated which are then mapped to chemical substructures.

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

A method for the exact calculation of Shapley Values for Support Vector Machines is introduced and tested for compound prediction tasks.

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

The prediction accuracy and uncertainty qunatification of deep neural networks and other control methods is compared using compound potency prediction tasks.

IR Spectra of adsorbed CO and OD on ZnO Clusters.

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

The growth of ZnO clusters supported by ZnO-bilayers on Ag(111) and the interaction of these oxide nanostructures with water have been studied by a multi-technique approach combining temperature-dependent infrared reflection absorption spectroscopy (IRRAS), grazing-emission X-ray photoelectron spectroscopy, and density functional theory calculations.

Influence of strain on the adsorption properties of oxide surfaces

Influence of Strain on Acid–Basic Properties of Oxide Surfaces

This paper studies the influence of strain on the acid-base properties of oxide surfaces using density functional theory.

Hexagonal boron nitride binding to the Pt(110) surface

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

This paper studies the adsorption, desorption and fragmentation of borazine on Pt(110) by temperature-programmed desorption, ultraviolet photoemission spectroscopy, workfunction measurements and density functional theory.