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Current Opinion in Structural Biology
|
May 11, 2024
Advancing biomolecular simulation through exascale HPC, AI and quantum computing
Edward O Pyzer-Knapp, Alessandro Curioni
Physical Chemistry Chemical Physics : PCCP
|
June 2, 2020
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
Clyde Fare, Lukas Turcani, Edward O Pyzer-Knapp
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
August 4, 2016
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
Edward O Pyzer-Knapp, Hugh P G Thompson, Graeme M Day
Science Advances
|
August 14, 2021
Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps
Edward O Pyzer-Knapp, Linjiang Chen, Graeme M Day, et al.
Scientific Data
|
January 3, 2025
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
Nicholas J Williams, Lara Kabalan, Ljiljana Stojanovic, et al.
Journal of Chemical Information and Modeling
|
September 25, 2019
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields
James L McDonagh, Ardita Shkurti, David J Bray, et al.
Scientific Reports
|
June 14, 2020
Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicity
Laura-Jayne Gardiner, Anna Paola Carrieri, Jenny Wilshaw, et al.
Plos One
|
February 23, 2022
Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease
Laura-Jayne Gardiner, Anna Paola Carrieri, Karen Bingham, et al.
Journal of Chemical Information and Modeling
|
August 8, 2022
Self-Focusing Virtual Screening with Active Design Space Pruning
David E Graff, Matteo Aldeghi, Joseph A Morrone, et al.
Journal of Chemical Information and Modeling
|
September 16, 2022
Roughness of Molecular Property Landscapes and Its Impact on Modellability
Matteo Aldeghi, David E Graff, Nathan Frey, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 20) with videos related to
Sort By:
Page
of 2
Current Opinion in Structural Biology
|
May 11, 2024
Advancing biomolecular simulation through exascale HPC, AI and quantum computing
Edward O Pyzer-Knapp, Alessandro Curioni
Physical Chemistry Chemical Physics : PCCP
|
June 2, 2020
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
Clyde Fare, Lukas Turcani, Edward O Pyzer-Knapp
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
August 4, 2016
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
Edward O Pyzer-Knapp, Hugh P G Thompson, Graeme M Day
Science Advances
|
August 14, 2021
Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps
Edward O Pyzer-Knapp, Linjiang Chen, Graeme M Day, et al.
Scientific Data
|
January 3, 2025
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
Nicholas J Williams, Lara Kabalan, Ljiljana Stojanovic, et al.
Journal of Chemical Information and Modeling
|
September 25, 2019
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields
James L McDonagh, Ardita Shkurti, David J Bray, et al.
Scientific Reports
|
June 14, 2020
Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicity
Laura-Jayne Gardiner, Anna Paola Carrieri, Jenny Wilshaw, et al.
Plos One
|
February 23, 2022
Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease
Laura-Jayne Gardiner, Anna Paola Carrieri, Karen Bingham, et al.
Journal of Chemical Information and Modeling
|
August 8, 2022
Self-Focusing Virtual Screening with Active Design Space Pruning
David E Graff, Matteo Aldeghi, Joseph A Morrone, et al.
Journal of Chemical Information and Modeling
|
September 16, 2022
Roughness of Molecular Property Landscapes and Its Impact on Modellability
Matteo Aldeghi, David E Graff, Nathan Frey, et al.
Page
of 2