Foundation models for materials discovery – current state and future directions
- Edward O. Pyzer-Knapp
- Matteo Manica
- et al.
- 2025
- npj Computational Materials
Review
Publications
34 results for Edward Pyzer-Knapp
Advancing biomolecular simulation through exascale HPC, AI and quantum computing
- Edward O. Pyzer-Knapp
- Alessandro Curioni
- 2024
- Current Opinion in Structural Biology
ReviewSequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery
- Xiaobo Li
- Yu Che
- et al.
- 2024
- Nature Chemistry
PaperA physics-inspired approach to the understanding of molecular representations and models
- Luke Dicks
- David E. Graff
- et al.
- 2024
- MSDE
PaperInsights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)
- Maximilian P. Niroomand
- Luke Dicks
- et al.
- 2024
- Digital Discovery
ReviewLeveraging Locality and Robustness to Achieve Massively Scalable Gaussian Process Regression
- Robert Alison
- Anthony Stephenson
- et al.
- 2023
- NeurIPS 2023
Conference paperEvaluating the roughness of structure-property relationships using pretrained molecular representations
- David E. Graff
- Edward O. Pyzer-Knapp
- et al.
- 2023
- Digital Discovery
PaperA multi-fidelity machine learning approach to high throughput materials screening
- Clyde Fare
- Peter Fenner
- et al.
- 2022
- npj Computational Materials
PaperBayesian Self-Optimization for Telescoped Continuous Flow Synthesis
- Adam D. Clayton
- Edward O. Pyzer-Knapp
- et al.
- 2022
- Angewandte Chemie - International Edition
PaperBayesian Optimization for Field-Scale Geological Carbon Storage
- Xyeying Lu
- Kirk Jordan
- et al.
- 2022
- Engineering
Paper