Rhyan Barrett
@rhyanbarrett.bsky.social
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📥 29
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PhD at Leipzig University and TU Berlin working on machine learning for quantum chemistry
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Rhyan Barrett
Hendrik Weiske
13 days ago
I am super glad to announce! - Our first paper using machine learning for surface chemistry is out on arxiv!
arxiv.org/abs/2509.14828
Thanks to all for the fantastic work!
@rhyanbarrett.bsky.social
,
@jwestermayr.bsky.social
l,
@ralftonner.bsky.social
al, and especially
patrickmelix.bsky.social
!
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Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctine on Si(001) at DFT accuracy
The interpretation of experiments on reactive semiconductor surfaces requires statistically significant sampling of molecular dynamics, but conventional ab initio methods are limited due to prohibitiv...
https://arxiv.org/abs/2509.14828
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I am pleased to announce a preprint of another one of my papers on arxiv with Johannes Dietschreit and Julia Westermayr on: Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulation:
arxiv.org/abs/2502.21045
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Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations
Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial regions. In this work...
https://arxiv.org/abs/2502.21045
7 months ago
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Check out my paper on arxiv with Christoph Ortner and Julia Westermayr introducing a Transferable Machine Learning Potential for Excited States using DeepSets:
lnkd.in/eq5uBcXm
#ChemistryAI
#ML
#CompChem
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LinkedIn
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https://lnkd.in/eq5uBcXm
7 months ago
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