Bridging the gap between high-level quantum chemical methods and deep learning models

JOURNAL ARTICLE published 1 March 2024 in Machine Learning: Science and Technology

Research funded by Ministerio de Ciencia e Innovación (PGC2021-125518NB-I00) | Fundación para el Fomento en Asturias de la Investigación Científica Aplicada y la Tecnología (AYUD/2021/51036)

Authors: Viki Kumar Prasad | Alberto Otero-de-la-Roza | Gino A DiLabio

Unsupervised learning of quantum many-body scars using intrinsic dimension

JOURNAL ARTICLE published 1 June 2024 in Machine Learning: Science and Technology

Research funded by Agency for Science, Technology and Research (21709) | National Research Foundation Singapore (NRF2021-QEP2-02-P02) | EU HORIZON (101080085) | Quantum Engineering Programme (NRF2021-QEP2-02-P02)

Authors: Harvey Cao | Dimitris G Angelakis | Daniel Leykam

Machine learning based quantification of synchrotron radiation-induced x-ray fluorescence measurements—a case study

JOURNAL ARTICLE published 1 June 2021 in Machine Learning: Science and Technology

Authors: A Rakotondrajoa | M Radtke

Multi-task graph neural networks for simultaneous prediction of global and atomic properties in ferromagnetic systems ^*

JOURNAL ARTICLE published 1 June 2022 in Machine Learning: Science and Technology

Research funded by Oak Ridge National Laboratory - Artificial Intelligence Initiative (3110L111) | U.S. Department of Energy (DE-AC05-00OR22725) | Oak Ridge National Laboratory (DE-AC05-00OR22725) | Oak Ridge Leadership Computing Facility (Directorate Discretionary OLCF allocation - CSC457)

Authors: Massimiliano Lupo Pasini | Pei Zhang | Samuel Temple Reeve | Jong Youl Choi

A quantum inspired approach to learning dynamical laws from data—block-sparsity and gauge-mediated weight sharing

JOURNAL ARTICLE published 1 June 2024 in Machine Learning: Science and Technology

Research funded by Deutsche Forschungsgemeinschaft (EI 519/15-1) | European Research Council (DebuQC)

Authors: J Fuksa | M Götte | I Roth | J Eisert

Learning to discover: expressive Gaussian mixture models for multi-dimensional simulation and parameter inference in the physical sciences

JOURNAL ARTICLE published 1 March 2022 in Machine Learning: Science and Technology

Research funded by Science and Technology Facilities Council (ST/N000374/1)

Authors: Stephen B Menary | Darren D Price

COVID-19 detection from lung CT-scan images using transfer learning approach

JOURNAL ARTICLE published 1 December 2021 in Machine Learning: Science and Technology

Authors: Arpita Halder | Bimal Datta

Distilling particle knowledge for fast reconstruction at high-energy physics experiments

JOURNAL ARTICLE published 1 June 2024 in Machine Learning: Science and Technology

Research funded by Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (PZ00P2 201594) | National Natural Science Foundation of China (12061141003) | Office of Science of the U.S. Department of Energy (DE-AC02-05CH11231) | Ministry of Science and Technology of China (2018YFA0403901)

Authors: A Bal | T Brandes | F Iemmi | M Klute | B Maier | V Mikuni | T K Årrestad

Semi-equivariant conditional normalizing flows, with applications to target-aware molecule generation

JOURNAL ARTICLE published 1 September 2023 in Machine Learning: Science and Technology

Authors: Eyal Rozenberg | Daniel Freedman

Machine-learning Kohn–Sham potential from dynamics in time-dependent Kohn–Sham systems

JOURNAL ARTICLE published 1 September 2023 in Machine Learning: Science and Technology

Research funded by U.S. Department of Energy (A053685) | National Science Foundation (Grant 1820747)

Authors: Jun Yang | James Whitfield

Defence against adversarial attacks using classical and quantum-enhanced Boltzmann machines ^†

JOURNAL ARTICLE published 1 December 2021 in Machine Learning: Science and Technology

Research funded by “la Caixa” Foundation (LCF/BQ/ES15/10360001)

Authors: Aidan Kehoe | Peter Wittek | Yanbo Xue | Alejandro Pozas-Kerstjens

Symmetric and antisymmetric kernels for machine learning problems in quantum physics and chemistry

JOURNAL ARTICLE published 1 December 2021 in Machine Learning: Science and Technology

Research funded by H2020 European Research Council (ERC CoG 772230) | Bundesministerium für Bildung und Forschung (BIFOLD) | Deutsche Forschungsgemeinschaft (CRC 1114)

Authors: Stefan Klus | Patrick Gelß | Feliks Nüske | Frank Noé

Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics

JOURNAL ARTICLE published 1 June 2024 in Machine Learning: Science and Technology

Authors: Juan Viguera Diez | Sara Romeo Atance | Ola Engkvist | Simon Olsson

Wasserstein metric for improved quantum machine learning with adjacency matrix representations

JOURNAL ARTICLE published 12 August 2020 in Machine Learning: Science and Technology

Research funded by Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (407540_167186 NFP 75 Big Data) | H2020 European Research Council (ERC-CoG grant QML) | Nederlandse Organisatie voor Wetenschappelijk Onderzoek (JCER 027.017.G15,Vidi 723.016.002)

Authors: Onur Çaylak | O. Anatole von Lilienfeld | Björn Baumeier

Categorical representation learning: morphism is all you need

JOURNAL ARTICLE published 1 March 2022 in Machine Learning: Science and Technology

Authors: Artan Sheshmani | Yi-Zhuang You

Stochastic gradient descent with random label noises: doubly stochastic models and inference stabilizer

JOURNAL ARTICLE published 1 March 2024 in Machine Learning: Science and Technology

Authors: Haoyi Xiong | Xuhong Li | Boyang Yu | Dongrui Wu | Zhanxing Zhu | Dejing Dou

Outlook for artificial intelligence and machine learning at the NSLS-II

JOURNAL ARTICLE published 1 March 2021 in Machine Learning: Science and Technology

Research funded by Basic Energy Sciences (DE-SC0012704)

Authors: Stuart I Campbell | Daniel B Allan | Andi M Barbour | Daniel Olds | Maksim S Rakitin | Reid Smith | Stuart B Wilkins

Confined hydrogen atom: endohedrals H@C₃₆ and H@C₆₀

JOURNAL ARTICLE published 1 March 2023 in Machine Learning: Science and Technology

Research funded by DGAPA-UNAM (UNAM-PAPIIT TA101023)

Authors: H Olivares-Pilón | A M Escobar-Ruiz | M A Quiroz-Juárez | N Aquino

Machine learning for neutron scattering at ORNL^*

JOURNAL ARTICLE published 1 June 2021 in Machine Learning: Science and Technology

Research funded by Office of Science (DE-AC05-00OR22725)

Authors: Mathieu Doucet | Anjana M Samarakoon | Changwoo Do | William T Heller | Richard Archibald | D Alan Tennant | Thomas Proffen | Garrett E Granroth

Atomic permutationally invariant polynomials for fitting molecular force fields

JOURNAL ARTICLE published 1 June 2021 in Machine Learning: Science and Technology

Research funded by Leverhulme Trust (RPG-2017-191) | Investissements d’Avenir (ANR-15-IDEX-0003)

Authors: Alice E A Allen | Geneviève Dusson | Christoph Ortner | Gábor Csányi