Papers matching “molecular machine learning” 50
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Discovery of liquid crystalline polymers with high thermal conductivity using machine learning2025 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access
Hayato Maeda, Stephen Wu, Rika Marui, Erina Yoshida, Kan Hatakeyama‐Sato, Yuta Nabae, +13 more
16citations -
Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: a case study of silicon nitride2024 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access
Ganesh Kumar Nayak, Prashanth Srinivasan, Juraj Todt, Rostislav Daniel, Paolo Nicolini, David Holec
1citations -
SALTED: a symmetry-adapted machine-learning program for predicting electron-densities in molecules and materials2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access
Zekun Lou, Alan M. Lewis, T. Bernhard, Lukas Seifert, Agustín Salcedo, Florian Kleemiss, +2 more
0citations -
Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access
Lucas B. T. de Kam, Jiaxin Zhu, Ankit Mathanker, Katharina Doblhoff-Dier, Nitish Govindarajan
1citations