Professor
Publications
QUACE: Symmetrized Molecular Descriptors on a Quantum Circuit
Proceedings IEEE Quantum Week 2024 Qce 2024
(2024)
2
474
(doi: 10.1109/QCE60285.2024.10362)
EQUIVARIANT MATRIX FUNCTION NEURAL NETWORKS
12th International Conference on Learning Representations Iclr 2024
(2024)
(doi: 10.17863/CAM.111579)
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-Like Molecules
Journal of Chemical Theory and Computation
(2023)
20
164
(doi: 10.1021/acs.jctc.3c00710)
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
(2023)
Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential
npj Computational Materials
(2023)
9
217
(doi: 10.1038/s41524-023-01174-6)
Machine learning of microscopic structure-dynamics relationships in complex molecular systems
Machine Learning: Science and Technology
(2023)
4
045044
(doi: 10.1088/2632-2153/ad0fa5)
Efficiency, Accuracy, and Transferability of Machine Learning Potentials: Application to Dislocations and Cracks in Iron
(2023)
(doi: 10.48550/arxiv.2307.10072)
Gaussian approximation potentials: Theory, software implementation and application examples
J Chem Phys
(2023)
159
174108
(doi: 10.1063/5.0160898)
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion
The Journal of chemical physics
(2023)
159
164101
(doi: 10.1063/5.0158783)
Gaussian Approximation Potentials: theory, software implementation and application examples
(2023)
(doi: 10.48550/arxiv.2310.03921)
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