output
20082024
most citedAb-initio quantum chemistry with neural-network wavefunctions

129 citations

Showing 2022Show all

14 papers · 1 filter

q-bio.BM2022★ 126 cited

Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

Maciej Majewski, Adrià Pérez, Philipp Thölke +7

A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships t…

quant-ph2022★ 45 cited

Reinforcement learning optimization of the charging of a Dicke quantum battery

Paolo Andrea Erdman, Gian Marcello Andolina, Vittorio Giovannetti +1

Quantum batteries are energy-storing devices, governed by quantum mechanics, that promise high charging performance thanks to collective effects. Due to its experimental feasibilit…

physics.chem-ph2022★ 8 cited

Machine learning frontier orbital energies of nanodiamonds

Thorren Kirschbaum, Börries von Seggern, Joachim Dzubiella +2

Nanodiamonds have a wide range of applications including catalysis, sensing, tribology and biomedicine. To leverage nanodiamond design via machine learning, we introduce the new da…

cs.CL2022

Using Emotion Embeddings to Transfer Knowledge Between Emotions, Languages, and Annotation Formats

Georgios Chochlakis, Gireesh Mahajan, Sabyasachee Baruah +3

The need for emotional inference from text continues to diversify as more and more disciplines integrate emotions into their theories and applications. These needs include inferrin…

cs.CL2022★ 2 cited

Leveraging Label Correlations in a Multi-label Setting: A Case Study in Emotion

Georgios Chochlakis, Gireesh Mahajan, Sabyasachee Baruah +3

Detecting emotions expressed in text has become critical to a range of fields. In this work, we investigate ways to exploit label correlations in multi-label emotion recognition mo…

physics.comp-ph2022★ 35 cited

Skipping the Replica Exchange Ladder with Normalizing Flows

Michele Invernizzi, Andreas Krämer, Cecilia Clementi +1

We combine replica exchange (parallel tempering) with normalizing flows, a class of deep generative models. These two sampling strategies complement each other, resulting in an eff…