Roughness of Molecular Property Landscapes and Its Impact on Modellability
- Matteo Aldeghi
- David E. Graff
- et al.
- 2022
- J. Chem. Inf. Model.
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34 results for Edward Pyzer-Knapp
A Principled Method for the Creation of Synthetic Multi-Fidelity Data Sets
- Clyde Fare
- Peter Fenner
- et al.
- 2022
- arXiv
Self-Focusing Virtual Screening with Active Design Space Pruning
- David E. Graff
- Matteo Aldeghi
- et al.
- 2022
- J. Chem. Inf. Model.
Accelerating materials discovery using artificial intelligence, high performance computing and robotics
- Edward O. Pyzer-Knapp
- Jed W. Pitera
- et al.
- 2022
- npj Computational Materials
Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease
- 2022
- PLoS ONE
Bayesian optimization for field scale geological carbon sequestration
- Xueying Lu
- Kirk E. Jordan
- et al.
- 2021
- RSC 2021
Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps
- Edward Pyzer-Knapp
- Linjiang Chen
- et al.
- 2021
- Science Advances
Interpreting machine learning models to investigate circadian regulation and facilitate exploration of clock function
- Laura Gardiner
- Rachel Rusholme-Pilcher
- et al.
- 2021
- PNAS
Explainable AI reveals changes in skin microbiome composition linked to phenotypic differences
- Anna Paola Carrieri
- Niina Haiminen
- et al.
- 2021
- Scientific Reports
Heterogeneous Computing Systems for Complex Scientific Discovery Workflows
- 2021
- DATE 2021