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Machine Learning Multiscale Interactions
Ãlex Solé, Sergio Suárez-Dou, Albert Mosella-Montoro +4
Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) mo…
Quantum-Accurate Conformational Stabilities and Vibrational Dynamics in Molecules and Proteins with Machine-Learned Force Fields
Sergio Suárez-Dou, Miguel Gallegos, Kyunghoon Han +3
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Convention…
QCell: Comprehensive Quantum-Mechanical Dataset Spanning Diverse Biomolecular Fragments
Adil Kabylda, Sergio Suárez-Dou, Nils Davoine +2
Recent advances in machine learning force fields (MLFFs) are revolutionizing molecular simulations by bridging the gap between quantum-mechanical (QM) accuracy and the computationa…