70 citations · 171 across the 11 of their papers we have counts for
5 papers · 1 filter
milearn: A Python Package for Multi-Instance Machine Learning
Dmitry Zankov, Pavlo Polishchuk, Michal Sobieraj +1
We introduce milearn, a Python package for multi-instance learning (MIL) that follows the familiar scikit-learn fit/predict interface while providing a unified framework for both c…
Ehrenfest Dynamics with Spontaneous Localization
Anderson A. Tomaz, Rafael S. Mattos, Saikat Mukherjee +1
We propose Ehrenfest Dynamics with Spontaneous Localization (SLED), a decoherence-corrected extension of Ehrenfest dynamics based on the Gisin-Percival quantum-state diffusion (QSD…
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Jakub Martinka, Lina Zhang, Yi-Fan Hou +4
Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…
The Quantum Measurement Problem: A Review of Recent Trends
Anderson A. Tomaz, Rafael S. Mattos, Mario Barbatti
Left on its own, a quantum state evolves deterministically under the Schrödinger Equation, forming superpositions. Upon measurement, however, a stochastic process governed by the B…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…