Search

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials

Edwin Tse, Laksh Aithani, Mark Anderson, Jonathan Cardoso-Silva, Giovanni Cincilla, Gareth J. Conduit, Mykola Galushka, Davy Guan, Irene Hallyburton, Benedict W. J. Irwin, Kiaran Kirk, Adele M. Lehane, Julia Lindblom, Raymond Lui, Slade Matthews, James McCulloch, Alice Motion, Ho Leung Ng, Mario Öeren, Murray N. Robertson, Vito Spadavecchio, Vasileios Tatsis, Willem P. van Hoorn, Alexander Wade, Thomas M. Whitehead, Paul Willis, Matthew Todd

Version 1 posted 06 November 2020

887

Downloads

Theoretical and Computational Chemistry

Working Paper

Viribus Unitis: Drug Combinations as a Treatment Against COVID-19

Eugene Muratov, Alexey Zakharov

Version 1 posted 20 April 2020

1,000

Downloads

4

Citations

Theoretical and Computational Chemistry

Working Paper

Distributed Multi-Objective Bayesian Optimization for the Intelligent Navigation of Energy Structure Function Maps For Efficient Property Discovery

Edward Pyzer-Knapp, Graeme Day, Linjiang Chen, Andrew I. Cooper

Version 1 posted 30 September 2020

527

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Speeding Up Discovery of Auxetic Zeolite Frameworks by Machine Learning

Romain Gaillac, Siwar Chibani, François-Xavier Coudert

Version 1 posted 04 February 2020

546

Downloads

1

Citations

Physical Chemistry

Working Paper

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Olga Egorova, Roohollah Hafizi, David C. Woods, Graeme Day

Version 1 posted 03 June 2020

543

Downloads

Theoretical and Computational Chemistry

Working Paper

An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

Zheng Cheng, Zhao Dongbo, Jing Ma, Wei Li, Shuhua Li

Version 1 posted 18 May 2020

766

Downloads

Theoretical and Computational Chemistry

Working Paper

Inverse design of self-assembling Frank-Kasper phases and insights into emergent quasicrystals

Beth Lindquist, Ryan Jadrich, William Pineros, Thomas Truskett

Version 1 posted 05 December 2017

1,519

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization

Christopher Zhou, William Grumbles, Thomas Cundari

Version 1 posted 14 July 2020

496

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Zak E. Hughes, emmanuel ren, Joseph C. R. Thacker, benjamin symons, arnaldo silva, Paul Popelier

Version 1 posted 18 June 2019

459

Downloads

Theoretical and Computational Chemistry

Working Paper

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Stefan Gugler, Jon Paul Janet, Heather Kulik

Version 1 posted 17 June 2019

706

Downloads

Refine Search

832 results in machine learning in Keywords: machine learning

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials

Viribus Unitis: Drug Combinations as a Treatment Against COVID-19

Distributed Multi-Objective Bayesian Optimization for the Intelligent Navigation of Energy Structure Function Maps For Efficient Property Discovery

Speeding Up Discovery of Auxetic Zeolite Frameworks by Machine Learning

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

Inverse design of self-assembling Frank-Kasper phases and insights into emergent quasicrystals

Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

832 results in Keywords: machine learning