26 citations · 35 across the 4 of their papers we have counts for
4 papers
Deep quantum Monte Carlo approach for polaritonic chemistry
Yifan Tang, Gian Marcello Andolina, Alica Cuzzocrea +5
Recent years have witnessed a surge of experimental and theoretical interest in controlling the properties of matter, such as its chemical reactivity, by confining it in optical ca…
Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
Zeno Schätzle, P. Bernát Szabó, Alice Cuzzocrea +2
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energ…
Extending the RANGE of Graph Neural Networks: Relaying Attention Nodes for Global Encoding
Alessandro Caruso, Jacopo Venturin, Lorenzo Giambagli +3
Graph Neural Networks (GNNs) are routinely used in molecular physics, social sciences, and economics to model many-body interactions in graph-like systems. However, GNNs are inhere…
DeepQMC: an open-source software suite for variational optimization of deep-learning molecular wave functions
Zeno Schätzle, Bernát Szabó, Matĕj Mezera +2
Computing accurate yet efficient approximations to the solutions of the electronic Schrödinger equation has been a paramount challenge of computational chemistry for decades. Quant…