Publications (118)
Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals Characteristics
Jorge Charry, Alexandre Tkatchenko
Classifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example…
Quantum Tunneling of Thermal Protons Through Pristine Graphene
Igor Poltavsky, Limin Zheng, Majid Mortazavi +1
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these…
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions
Kristof T. Schütt, Pieter-Jan Kindermans, Huziel E. Sauceda +3
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical spa…
Gaussian Entanglement Measure: Applications to Multipartite Entanglement of Graph States and Bosonic Field Theory
Matteo Gori, Matthieu Sarkis, Alexandre Tkatchenko
Computationally feasible multipartite entanglement measures are needed to advance our understanding of complex quantum systems. An entanglement measure based on the Fubini-Study me…
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng +4
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from…
aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields
Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko +2
Recent advances in machine learning force fields (MLFF) have significantly extended the reach of atomistic simulations. Continuous progress in this field requires reliable referenc…