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Theoretical and Computational Chemistry

Working Paper

Combined Data-driven and Mechanism-based Approaches for Human-Intestinal-Absorption Prediction in Early Drug-Discovery Stage

Koichi Handa, Sakae Sugiyama, Michiharu Kageyama, Takeshi Iijima

Version 1 posted 19 July 2023

249

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Polymer Science

Working Paper

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning

Didac Martí, Rémi Pétuya, Emanuele Bosoni, Anne-Claude Dublanchet, Stephan Mohr, Fabien Léonforte

Version 1 posted 13 December 2023

544

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Materials Science

Working Paper

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Yatong Wang, Geert Brocks, Süleyman Er

Version 1 posted 17 October 2023

284

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Theoretical and Computational Chemistry

Working Paper

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

David Balcells, Bastian Bjerkem Skjelstad

Version 1 posted 31 August 2020

673

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Organic Chemistry

Working Paper

Data-driven Reaction Template Fingerprints

Anubhab Chakraborty, Amol Thakkar, Alain C. Vaucher, Teodoro Laino

Version 1 posted 22 November 2022

459

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine-Learned Energy Functionals for Strongly Correlated Systems

Daniel King, Laura Gagliardi, Donald Truhlar

Version 3 posted 30 June 2021

848

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Energy

Working Paper

High-Throughput and Data Driven Strategies for the Design of Deep-Eutectic Solvent Electrolytes

Jaime Rodriguez, Maria Politi, Stuart Adler, David Beck, Lilo Pozzo

Version 1 posted 30 March 2022

231

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1

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Materials Science

Working Paper

Machine learning predictions of low thermal conductivity: comparing TaVO5 and GdTaO4

Travis Allen, Jake Graser, Ramsey Issa, Taylor Sparks

Version 1 posted 15 March 2023

272

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1

Citations

Organic Chemistry

Working Paper

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-condensed Polybenzenoid Hydrocarbons

Alexandra Wahab, Lara Pfuderer, Eno Paenurk, Renana Gershoni-Poranne

Version 1 posted 27 April 2022

745

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1

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Refine Search

9 results in Data-Driven in Keywords: Data-Driven

Combined Data-driven and Mechanism-based Approaches for Human-Intestinal-Absorption Prediction in Early Drug-Discovery Stage

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

Data-driven Reaction Template Fingerprints

Machine-Learned Energy Functionals for Strongly Correlated Systems

High-Throughput and Data Driven Strategies for the Design of Deep-Eutectic Solvent Electrolytes

Machine learning predictions of low thermal conductivity: comparing TaVO5 and GdTaO4

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-condensed Polybenzenoid Hydrocarbons

9 results in Keywords: Data-Driven