Search Results - "Simm, Gregor N." :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Exploration of Reaction Pathways and Chemical Transformation Networks

Exploration of Reaction Pathways and Chemical Transformation Networks

by Simm, Gregor N, Vaucher, Alain C, Reiher, Markus
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.01.2019)

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Journal Article

Context-Driven Exploration of Complex Chemical Reaction Networks

Context-Driven Exploration of Complex Chemical Reaction Networks

by Simm, Gregor N, Reiher, Markus
Published in Journal of chemical theory and computation (12.12.2017)

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Journal Article

Heuristics-Guided Exploration of Reaction Mechanisms

Heuristics-Guided Exploration of Reaction Mechanisms

by Bergeler, Maike, Simm, Gregor N., Proppe, Jonny, Reiher, Markus
Published in Journal of chemical theory and computation (08.12.2015)

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Journal Article

Error Assessment of Computational Models in Chemistry

Error Assessment of Computational Models in Chemistry

by Simm, Gregor N, Proppe, Jonny, Reiher, Markus
Published in Chimia (26.04.2017)

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Journal Article

Uncertainty quantification for quantum chemical models of complex reaction networks

Uncertainty quantification for quantum chemical models of complex reaction networks

by Proppe, Jonny, Husch, Tamara, Simm, Gregor N, Reiher, Markus
Published in Faraday discussions (01.01.2016)

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Journal Article

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design

by García-Ortegón, Miguel, Simm, Gregor N. C., Tripp, Austin J., Hernández-Lobato, José Miguel, Bender, Andreas, Bacallado, Sergio
Published in Journal of chemical information and modeling (08.08.2022)

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Journal Article

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

by Pyzer-Knapp, Edward O., Simm, Gregor N., Aspuru Guzik, Alán
Published in Materials horizons (01.05.2016)

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Journal Article

The Harvard organic photovoltaic dataset

The Harvard organic photovoltaic dataset

by Lopez, Steven A, Pyzer-Knapp, Edward O, Simm, Gregor N, Lutzow, Trevor, Li, Kewei, Seress, Laszlo R, Hachmann, Johannes, Aspuru-Guzik, Alán
Published in Scientific data (27.09.2016)

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Journal Article

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

by Simm, Gregor N, Reiher, Markus
Published in Journal of chemical theory and computation (09.10.2018)

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Journal Article

Systematic Error Estimation for Chemical Reaction Energies

Systematic Error Estimation for Chemical Reaction Energies

by Simm, Gregor N, Reiher, Markus
Published in Journal of chemical theory and computation (14.06.2016)

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Journal Article

Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling

Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling

by Simm, Gregor N., Türtscher, Paul L., Reiher, Markus
Published in Journal of computational chemistry (05.05.2020)

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Journal Article

Uncertainty quantification for quantum chemical models of complex reaction networksElectronic supplementary information (ESI) available. See DOI: 10.1039/c6fd00144k

Uncertainty quantification for quantum chemical models of complex reaction networksElectronic supplementary information (ESI) available. See DOI: 10.1039/c6fd00144k

by Proppe, Jonny, Husch, Tamara, Simm, Gregor N, Reiher, Markus
Year of Publication 22.12.2016

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Journal Article

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materialsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5mh00282f

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materialsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5mh00282f

by Pyzer-Knapp, Edward O, Simm, Gregor N, Aspuru Guzik, Alán
Year of Publication 03.05.2016

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Journal Article

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

by Simm, Gregor N, Reiher, Markus
Published in arXiv.org (27.10.2018)

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Paper Journal Article

Context-Driven Exploration of Complex Chemical Reaction Networks

Context-Driven Exploration of Complex Chemical Reaction Networks

by Simm, Gregor N, Reiher, Markus
Published in arXiv.org (25.10.2017)

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Flow Annealed Importance Sampling Bootstrap

Flow Annealed Importance Sampling Bootstrap

by Midgley, Laurence Illing, Stimper, Vincent, Simm, Gregor N. C, Schölkopf, Bernhard, Hernández-Lobato, José Miguel
Year of Publication 03.08.2022

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Journal Article

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields

by Batatia, Ilyes, Kovács, Dávid Péter, Simm, Gregor N. C, Ortner, Christoph, Csányi, Gábor
Year of Publication 15.06.2022

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Journal Article

Bootstrap Your Flow

Bootstrap Your Flow

by Midgley, Laurence Illing, Stimper, Vincent, Simm, Gregor N. C, Hernández-Lobato, José Miguel
Year of Publication 22.11.2021

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Journal Article

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

by Simm, Gregor N. C, Pinsler, Robert, Hernández-Lobato, José Miguel
Year of Publication 18.02.2020

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Journal Article

Systematic Microsolvation Approach with a Cluster-Continuum Scheme and Conformational Sampling

Systematic Microsolvation Approach with a Cluster-Continuum Scheme and Conformational Sampling

by Simm, Gregor N, Türtscher, Paul L, Reiher, Markus
Published in arXiv.org (27.01.2020)

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