Metadata Search Funding Data Link References Status API Help
Facet browsing currently unavailable
Page 1 of 410 results
Sort by: relevance publication year
Showing results for ISSN matching 2635-098X

Random projections and kernelised leave one cluster out cross validation: universal baselines and evaluation tools for supervised machine learning of material properties

JOURNAL ARTICLE published 2022 in Digital Discovery

Authors: Samantha Durdy | Michael W. Gaultois | Vladimir V. Gusev | Danushka Bollegala | Matthew J. Rosseinsky

https://doi.org/10.1039/d2dd00039c Actions

Machine learning the quantum flux–flux correlation function for catalytic surface reactions

JOURNAL ARTICLE published 2022 in Digital Discovery

Authors: Brenden G. Pelkie | Stéphanie Valleau

https://doi.org/10.1039/d2dd00051b Actions

Mapping the structure–activity landscape of non-canonical peptides with MAP4 fingerprinting

JOURNAL ARTICLE published 2023 in Digital Discovery

Authors: Edgar López-López | Oscar Robles | Fabien Plisson | José L. Medina-Franco

https://doi.org/10.1039/d3dd00098b Actions

Group SELFIES: a robust fragment-based molecular string representation

JOURNAL ARTICLE published 2023 in Digital Discovery

Authors: Austin H. Cheng | Andy Cai | Santiago Miret | Gustavo Malkomes | Mariano Phielipp | Alán Aspuru-Guzik

https://doi.org/10.1039/d3dd00012e Actions

Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions

JOURNAL ARTICLE published 2023 in Digital Discovery

Research funded by Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (180544)

Authors: Oliver Schilter | Alain Vaucher | Philippe Schwaller | Teodoro Laino

https://doi.org/10.1039/d2dd00125j Actions

Predicting ruthenium catalysed hydrogenation of esters using machine learning

JOURNAL ARTICLE published 2023 in Digital Discovery

Research funded by Leverhulme Trust (ECF-2019-161) | UK Research and Innovation (MR/W007460/1)

Authors: Challenger Mishra | Niklas von Wolff | Abhinav Tripathi | Claire N. Brodie | Neil D. Lawrence | Aditya Ravuri | Éric Brémond | Annika Preiss | Amit Kumar

https://doi.org/10.1039/d3dd00029j Actions

Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC

JOURNAL ARTICLE published 2023 in Digital Discovery

Authors: Thomas Cauchy | Jules Leguy | Benoit Da Mota

https://doi.org/10.1039/d2dd00092j Actions

Digital design and 3D printing of reactionware for on demand synthesis of high value probes

JOURNAL ARTICLE published 2023 in Digital Discovery

Research funded by Engineering and Physical Sciences Research Council (EP/L023652/1,EP/R020914/1,EP/S030603/1,EP/R01308X/1,EP/S017046/1,EP/S019472/1) | John Templeton Foundation (60625,61184) | Defense Advanced Research Projects Agency (W911NF-18-2-0036,W911NF-17-1-0316,HR001119S0003)

Authors: Przemyslaw Frei | Philip J. Kitson | Alexander X. Jones | Leroy Cronin

https://doi.org/10.1039/d3dd00108c Actions

The Liverpool materials discovery server: a suite of computational tools for the collaborative discovery of materials

JOURNAL ARTICLE published 2023 in Digital Discovery

Research funded by Engineering and Physical Sciences Research Council (EP/V026887,EP/R018472/1) | Faraday Institution (FIRG007) | Leverhulme Research Centre for Functional Materials Design (RC-2015-036)

Authors: Samantha Durdy | Cameron J. Hargreaves | Mark Dennison | Benjamin Wagg | Michael Moran | Jon A. Newnham | Michael W. Gaultois | Matthew J. Rosseinsky | Matthew S. Dyer

https://doi.org/10.1039/d3dd00093a Actions

3D chemical structures allow robust deep learning models for retention time prediction

JOURNAL ARTICLE published 2022 in Digital Discovery

Authors: Mark Zaretckii | Inga Bashkirova | Sergey Osipenko | Yury Kostyukevich | Evgeny Nikolaev | Petr Popov

https://doi.org/10.1039/d2dd00021k Actions

A human-in-the-loop approach for visual clustering of overlapping materials science data

JOURNAL ARTICLE published 2024 in Digital Discovery

Research funded by Qatar National Research Fund (NPRP12C-33923-SP-101)

Authors: Satyanarayana Bonakala | Michael Aupetit | Halima Bensmail | Fedwa El-Mellouhi

https://doi.org/10.1039/d3dd00179b Actions

An interpretable and transferrable vision transformer model for rapid materials spectra classification

JOURNAL ARTICLE published 2024 in Digital Discovery

Research funded by National Science Foundation (2154428) | Engineer Research and Development Center (W912HZ-21-2-0050) | National Energy Technology Laboratory (DE-FE0031988)

Authors: Zhenru Chen | Yunchao Xie | Yuchao Wu | Yuyi Lin | Shigetaka Tomiya | Jian Lin

https://doi.org/10.1039/d3dd00198a Actions

Discovery of novel reticular materials for carbon dioxide capture using GFlowNets

JOURNAL ARTICLE published 2024 in Digital Discovery

Authors: Flaviu Cipcigan | Jonathan Booth | Rodrigo Neumann Barros Ferreira | Carine Ribeiro dos Santos | Mathias Steiner

https://doi.org/10.1039/d4dd00020j Actions

A machine learning approach toward generating the focused molecule library targeting CAG repeat DNA

JOURNAL ARTICLE published 2024 in Digital Discovery

Research funded by Takeda Pharmaceutical Company (COCKPI-T) | Osaka University (IDS grant) | Japan Science and Technology Agency (JPMJSP2138)

Authors: Qingwen Chen | Takeshi Yamada | Asako Murata | Ayako Sugai | Yasuyuki Matsushita | Kazuhiko Nakatani

https://doi.org/10.1039/d3dd00160a Actions

Teaching old presumptive tests new digital tricks with computer vision for forensic applications

JOURNAL ARTICLE published 2023 in Digital Discovery

Research funded by Medical Research Council (MR/T043458/1)

Authors: Nathalie Bugeja | Cameron Oliver | Nicole McGrath | Jake McGuire | Chunhui Yan | Felicity Carlysle-Davies | Marc Reid

https://doi.org/10.1039/d3dd00066d Actions

Site-Net: using global self-attention and real-space supercells to capture long-range interactions in crystal structures

JOURNAL ARTICLE published 2023 in Digital Discovery

Authors: Michael Moran | Michael W. Gaultois | Vladimir V. Gusev | Matthew J. Rosseinsky

https://doi.org/10.1039/d3dd00005b Actions

In silico discovery of a new class of anolyte redoxmers for non-aqueous redox flow batteries

JOURNAL ARTICLE published 2023 in Digital Discovery

Research funded by U.S. Department of Energy (DE-AC02-06CH11357)

Authors: Akash Jain | Ilya A. Shkrob | Hieu A. Doan | Lily A. Robertson | Lu Zhang | Rajeev S. Assary

https://doi.org/10.1039/d3dd00050h Actions

MacroConf – dataset & workflows to assess cyclic peptide solution structures

JOURNAL ARTICLE published 2023 in Digital Discovery

Authors: Daniel Crusius | Jason R. Schnell | Flaviu Cipcigan | Philip C. Biggin

https://doi.org/10.1039/d3dd00053b Actions

Front cover

JOURNAL ARTICLE published 2023 in Digital Discovery

https://doi.org/10.1039/d3dd90012f Actions

Biomass to energy: a machine learning model for optimum gasification pathways

JOURNAL ARTICLE published 2023 in Digital Discovery

Research funded by Consejo Superior de Investigaciones Científicas (LINKA20412) | Agencia Estatal de Investigación (RYC-2017-21937,TED2021-131693B-I00)

Authors: María Victoria Gil | Kevin Maik Jablonka | Susana Garcia | Covadonga Pevida | Berend Smit

https://doi.org/10.1039/d3dd00079f Actions
Feedback: support@crossref.org