Search

Materials Science

Working Paper

Nickel Supported on Mesoporous Zirconium Oxide by Atomic Layer Deposition: Initial Fixed-Bed Reactor Study

Riikka Puurunen, Pauline Voigt, Eero Haimi, Jouko Lahtinen, You Wayne Cheah, Eveliina Mäkelä, Tiia Viinikainen

Version 2 posted 05 December 2018

1,261

Downloads

Biological and Medicinal Chemistry

Working Paper

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

Feng Zhou, Haolin Du, Weiqiang Fu, Yang Wang, yingsheng zhang

Version 1 posted 24 August 2023

361

Downloads

Theoretical and Computational Chemistry

Working Paper

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko

Version 1 posted 03 January 2024

296

Downloads

Biological and Medicinal Chemistry

Working Paper

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

Suneel Kumar B.V.S, Ophélie Rostaing, Mihai Burai-Patrascu, Matej Janezic, Antoine Moitessier, Joshua Pottel, Nicolas Moitessier

Version 1 posted 12 February 2024

248

Downloads

Theoretical and Computational Chemistry

Working Paper

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Yuxinxin Chen, Yi-Fan Hou, Olexandr Isayev, Pavlo O. Dral

Version 2 posted 04 November 2024

639

Downloads

Theoretical and Computational Chemistry

Working Paper

Investigations into the efficiency of computer-aided synthesis planning

Peter B.R. Hartog, Annie M. Westerlund, Igor V. Tetko, Samuel Genheden

Version 1 posted 14 October 2024

131

Downloads

Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,804

Downloads

Theoretical and Computational Chemistry

Working Paper

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

Version 1 posted 24 December 2020

1,315

Downloads

Theoretical and Computational Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

565

Downloads

Physical Chemistry

Review

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

Hanne S. Antila, Batuhan Kav, Markus S. Miettinen, Hector Martinez-Seara, Pavel Jungwirth, O. H. Samuli Ollila

Version 1 posted 22 March 2022

214

Downloads

Refine Search

12 results in ml in Keywords: ml

Nickel Supported on Mesoporous Zirconium Oxide by Atomic Layer Deposition: Initial Fixed-Bed Reactor Study

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Investigations into the efficiency of computer-aided synthesis planning

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

12 results in Keywords: ml