Probabilistic graph-to-graph model for reaction prediction and retrosynthetic route prediction
Lead Research Organisation:
UNIVERSITY OF CAMBRIDGE
Department Name: Engineering
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
People |
ORCID iD |
| Gabor Csanyi (Primary Supervisor) | |
| David Kovacs (Student) |
Publications
Kovács DP
(2021)
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE.
in Journal of chemical theory and computation
Kovács D
(2024)
Machine Learning Force Fields for Molecular Chemistry
Kovács DP
(2021)
Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias.
in Nature communications
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/T517677/1 | 30/09/2019 | 29/09/2025 | |||
| 2276922 | Studentship | EP/T517677/1 | 30/09/2019 | 07/12/2023 | David Kovacs |