Professor
Publications
Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE
INTERNATIONAL SYMPOSIUM ON HIGH-PERFORMANCE PARALLEL AND DISTRIBUTED COMPUTING, ACM HPDC 2025
(2025)
1
(doi: 10.1145/3731545.3731594)
MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules
(2025)
(doi: 10.48550/arxiv.2312.15211)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
(2025)
(doi: 10.48550/arxiv.2508.13391)
Thermal Conductivity Predictions with Foundation Atomistic Models
(2025)
(doi: 10.48550/arxiv.2408.00755)
A predictive framework for liquid electrolytes takes root with BAMBOO
Nature Machine Intelligence
(2025)
7
983
(doi: 10.1038/s42256-025-01071-1)
Zero shot molecular generation via similarity kernels.
Nat Commun
(2025)
16
5991
(doi: 10.1038/s41467-025-60963-3)
Transferability of Data Sets between Machine-Learned Interatomic Potential Algorithms.
Journal of Chemical Theory and Computation
(2025)
21
6096
(doi: 10.1021/acs.jctc.5c00272)
MACE-OFF: Short Range Transferable Machine Learning Force Fields for Organic Molecules
Journal of the American Chemical Society
(2025)
147
17598
(doi: 10.1021/jacs.4c07099)
Roadmap on Advancements of the FHI-aims Software Package
(2025)
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