Search Results - "Pyzer-Knapp EO"

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents.

Authors: Williams NJ Kabalan L Stojanovic L et al.

Source: Scientific data [Sci Data] 2025 Jan 03; Vol. 12 (1), pp. 9. Date of Electronic Publication: 2025 Jan 03.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101640192 Publication Model: Electronic Cited Medium: Internet ISSN: 2052-4463 (Electronic) Linking ISSN: 20524463 NLM ISO Abbreviation: Sci Data Subsets: MEDLINE; PubMed not MEDLINE

DGCNN approach links metagenome-derived taxon and functional information providing insight into global soil organic carbon.

Authors: Gardiner LJ Marshall M Reusch K et al.

Source: NPJ biofilms and microbiomes [NPJ Biofilms Microbiomes] 2024 Oct 26; Vol. 10 (1), pp. 113. Date of Electronic Publication: 2024 Oct 26.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: United States NLM ID: 101666944 Publication Model: Electronic Cited Medium: Internet ISSN: 2055-5008 (Electronic) Linking ISSN: 20555008 NLM ISO Abbreviation: NPJ Biofilms Microbiomes Subsets: MEDLINE

Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease.

Authors: Gardiner LJ Carrieri AP Bingham K et al.

Source: PloS one [PLoS One] 2022 Feb 23; Vol. 17 (2), pp. e0263248. Date of Electronic Publication: 2022 Feb 23 (Print Publication: 2022).

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

Advancing biomolecular simulation through exascale HPC, AI and quantum computing.

Authors: Pyzer-Knapp EO Curioni A

Source: Current opinion in structural biology [Curr Opin Struct Biol] 2024 Aug; Vol. 87, pp. 102826. Date of Electronic Publication: 2024 May 10.

Publication Type: Journal Article; Review

Journal Info: Publisher: Elsevier Science Country of Publication: England NLM ID: 9107784 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-033X (Electronic) Linking ISSN: 0959440X NLM ISO Abbreviation: Curr Opin Struct Biol Subsets: MEDLINE

Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery.

Authors: Li X Che Y Chen L et al.

Source: Nature chemistry [Nat Chem] 2024 Aug; Vol. 16 (8), pp. 1286-1294. Date of Electronic Publication: 2024 Jun 11.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101499734 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1755-4349 (Electronic) Linking ISSN: 17554330 NLM ISO Abbreviation: Nat Chem Subsets: MEDLINE; PubMed not MEDLINE

Streaming histogram sketching for rapid microbiome analytics.

Authors: Rowe WP Carrieri AP Alcon-Giner C et al.

Source: Microbiome [Microbiome] 2019 Mar 16; Vol. 7 (1), pp. 40. Date of Electronic Publication: 2019 Mar 16.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: BioMed Central Country of Publication: England NLM ID: 101615147 Publication Model: Electronic Cited Medium: Internet ISSN: 2049-2618 (Electronic) Linking ISSN: 20492618 NLM ISO Abbreviation: Microbiome Subsets: MEDLINE

Bayesian Self-Optimization for Telescoped Continuous Flow Synthesis.

Authors: Clayton AD Pyzer-Knapp EO Purdie M et al.

Source: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2023 Jan 16; Vol. 62 (3), pp. e202214511. Date of Electronic Publication: 2022 Dec 13.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 0370543 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3773 (Electronic) Linking ISSN: 14337851 NLM ISO Abbreviation: Angew Chem Int Ed Engl Subsets: MEDLINE

Roughness of Molecular Property Landscapes and Its Impact on Modellability.

Authors: Aldeghi M Graff DE Frey N et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2022 Oct 10; Vol. 62 (19), pp. 4660-4671. Date of Electronic Publication: 2022 Sep 16.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Self-Focusing Virtual Screening with Active Design Space Pruning.

Authors: Graff DE Aldeghi M Morrone JA et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2022 Aug 22; Vol. 62 (16), pp. 3854-3862. Date of Electronic Publication: 2022 Aug 06.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps.

Authors: Pyzer-Knapp EO Chen L Day GM et al.

Source: Science advances [Sci Adv] 2021 Aug 13; Vol. 7 (33). Date of Electronic Publication: 2021 Aug 13 (Print Publication: 2021).

Publication Type: Journal Article

Journal Info: Publisher: American Association for the Advancement of Science Country of Publication: United States NLM ID: 101653440 Publication Model: Electronic-Print Cited Medium: Internet ISSN: 2375-2548 (Electronic) Linking ISSN: 23752548 NLM ISO Abbreviation: Sci Adv Subsets: MEDLINE; PubMed not MEDLINE

Interpreting machine learning models to investigate circadian regulation and facilitate exploration of clock function.

Authors: Gardiner LJ Rusholme-Pilcher R Colmer J et al.

Source: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2021 Aug 10; Vol. 118 (32).

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE

Explainable AI reveals changes in skin microbiome composition linked to phenotypic differences.

Authors: Carrieri AP Haiminen N Maudsley-Barton S et al.

Source: Scientific reports [Sci Rep] 2021 Feb 25; Vol. 11 (1), pp. 4565. Date of Electronic Publication: 2021 Feb 25.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks.

Authors: Fare C Turcani L Pyzer-Knapp EO

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jun 21; Vol. 22 (23), pp. 13041-13048. Date of Electronic Publication: 2020 Jun 01.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE

Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicity.

Authors: Gardiner LJ Carrieri AP Wilshaw J et al.

Source: Scientific reports [Sci Rep] 2020 Jun 12; Vol. 10 (1), pp. 9522. Date of Electronic Publication: 2020 Jun 12.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields.

Authors: McDonagh JL Shkurti A Bray DJ et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2019 Oct 28; Vol. 59 (10), pp. 4278-4288. Date of Electronic Publication: 2019 Sep 27.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions.

Authors: Cipcigan F Carrieri AP Pyzer-Knapp EO et al.

Source: The Journal of chemical physics [J Chem Phys] 2018 Jun 28; Vol. 148 (24), pp. 241744.

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE

The Harvard organic photovoltaic dataset.

Authors: Lopez SA Pyzer-Knapp EO Simm GN et al.

Source: Scientific data [Sci Data] 2016 Sep 27; Vol. 3, pp. 160086. Date of Electronic Publication: 2016 Sep 27.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101640192 Publication Model: Electronic Cited Medium: Internet ISSN: 2052-4463 (Electronic) Linking ISSN: 20524463 NLM ISO Abbreviation: Sci Data

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics.

Authors: Pyzer-Knapp EO Thompson HP Day GM

Source: Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2016 Aug 01; Vol. 72 (Pt 4), pp. 477-87. Date of Electronic Publication: 2016 Jul 16.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Wiley-Blackwell Country of Publication: England NLM ID: 101609037 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2052-5206 (Electronic) Linking ISSN: 20525192 NLM ISO Abbreviation: Acta Crystallogr B Struct Sci Cryst Eng Mater Subsets: PubMed not MEDLINE

Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents.

Authors: Hasell T Culshaw JL Chong SY et al.

Source: Journal of the American Chemical Society [J Am Chem Soc] 2014 Jan 29; Vol. 136 (4), pp. 1438-48. Date of Electronic Publication: 2014 Jan 21.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 7503056 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5126 (Electronic) Linking ISSN: 00027863 NLM ISO Abbreviation: J Am Chem Soc Subsets: PubMed not MEDLINE

In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions.

Authors: Jelfs KE Eden EG Culshaw JL et al.

Source: Journal of the American Chemical Society [J Am Chem Soc] 2013 Jun 26; Vol. 135 (25), pp. 9307-10. Date of Electronic Publication: 2013 Jun 12.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 7503056 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5126 (Electronic) Linking ISSN: 00027863 NLM ISO Abbreviation: J Am Chem Soc Subsets: MEDLINE