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Yusuf Hamied Department of Chemistry

 

Publications

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-Like Molecules
E Gelžinytė, M Öeren, MD Segall, G Csányi
– Journal of Chemical Theory and Computation
(2023)
20,
164
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
E Gelžinytė, M Öeren, MD Segall, G Csányi
(2023)
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion
WC Witt, C van der Oord, E Gelžinytė, T Järvinen, A Ross, JP Darby, CH Ho, WJ Baldwin, M Sachs, J Kermode, N Bernstein, G Csányi, C Ortner
– J Chem Phys
(2023)
159,
164101
Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
E Gelzinyte
(2023)
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
WC Witt, CVD Oord, E Gelžinytė, T Järvinen, A Ross, JP Darby, CH Ho, WJ Baldwin, M Sachs, J Kermode, N Bernstein, G Csányi, C Ortner
(2023)
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows
E Gelžinytė, S Wengert, TK Stenczel, HH Heenen, K Reuter, G Csányi, N Bernstein
– J Chem Phys
(2023)
159,
124801
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecule
E Gelžinytė, M Öeren, MD Segall, G Csányi
(2023)
wfl Python Toolkit for Creating Machine Learning Interatomic Potentials and Related Atomistic Simulation Workflows
E Gelžinytė, S Wengert, TK Stenczel, HH Heenen, K Reuter, G Csányi, N Bernstein
(2023)
Neural network activation similarity: A new measure to assist decision making in chemical toxicology
TEH Allen, AJ Wedlake, E Gelžinytė, C Gong, JM Goodman, S Gutsell, PJ Russell
– Chemical science
(2020)
11,
7335
Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics.
D Merk, F Grisoni, L Friedrich, E Gelzinyte, G Schneider
– Journal of medicinal chemistry
(2018)
61,
5442
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Research Group

Email address

eg475@cam.ac.uk