Search

Theoretical and Computational Chemistry

Working Paper

Spatially resolved uncertainties for machine learning potentials

Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg. K. H. Madsen

Version 2 posted 02 August 2024

479

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

On the value of using 3D-shape and electrostatic similarities in deep generative methods

Giovanni Bolcato, Esther Heid, Jonas Boström

Version 3 posted 02 February 2022

2,575

Downloads

Theoretical and Computational Chemistry

Working Paper

Exploring Inhomogeneous Surfaces: Evolutionary Exploration of Ti-rich SrTiO3(110) Surface Reconstructions via Active Learning

Ralf Wanzenböck, Esther Heid, Michele Riva, Giada Franceschi, Alexander M. Imre, Jesús Carrete, Ulrike Diebold, Georg K. H. Madsen

Version 3 posted 13 September 2024

562

Downloads

Theoretical and Computational Chemistry

Working Paper

Chemprop: A Machine Learning Package for Chemical Property Prediction

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green, Charles J. McGill

Version 3 posted 06 December 2023

6,010

Downloads

3

Citations

Physical Chemistry

Working Paper

Solvation of anthraquinone and Tempo redox-active species in acetonitrile using a polarizable force field

Roxanne Berthin, Alessandra Serva, Kyle Reeves, Esther Heid, Christian Schroeder, Mathieu Salanne

Version 1 posted 29 June 2021

431

Downloads

Theoretical and Computational Chemistry

Working Paper

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

Version 1 posted 03 September 2020

1,337

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

Version 2 posted 23 September 2021

505

Downloads

Organic Chemistry

Working Paper

Machine Learning-Guided Discovery of New Electrochemical Reactions

Andrew Zahrt, Yiming Mo, Kakasaheb Y. Nandiwale, Ron Shprints, Esther Heid, Klavs Jensen

Version 1 posted 09 September 2022

815

Downloads

Theoretical and Computational Chemistry

Working Paper

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

Esther Heid, William H. Green

Version 2 posted 29 October 2021

1,106

Downloads

Theoretical and Computational Chemistry

Working Paper

LoGAN: Local generative adversarial network for novel structure prediction

Péter Kovács, Esther Heid, Jasper De Landsheere, Georg K. H. Madsen

Version 2 posted 03 July 2024

378

Downloads

Refine Search

13 results in Esther Heid in Authors: Esther Heid

Spatially resolved uncertainties for machine learning potentials

On the value of using 3D-shape and electrostatic similarities in deep generative methods

Exploring Inhomogeneous Surfaces: Evolutionary Exploration of Ti-rich SrTiO3(110) Surface Reconstructions via Active Learning

Chemprop: A Machine Learning Package for Chemical Property Prediction

Solvation of anthraquinone and Tempo redox-active species in acetonitrile using a polarizable force field

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Machine Learning-Guided Discovery of New Electrochemical Reactions

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

LoGAN: Local generative adversarial network for novel structure prediction

13 results in Authors: Esther Heid