Quantum Chemistry

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2 papers in the last four weeks, down 33% on the four weeks before. 0.0% of all new papers.

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  1. Physics-Aligned Electronic Ground-State Learning Improves Generalization

    Oct 7, 2026Eike S. Eberhard, Xaver Kainz, Viktor Kotsev +2Physics-Informed MLOOD Generalization

    Technical University of Munich (TUM) · Munich Data Science Institute (MDSI) · Munich Center for Machine Learning (MCML) +1

  2. PEACE: Covariant learning of nonadiabatic manifolds with parity-resolved Hamiltonians

    Oct 7, 2026Rongzhi Gao, Shuguang Chen, Yang Zhou +3Molecular Dynamics SimulationQuantum Chemistry

    Department of Chemistry, The University of Hong Kong, Pok Fu Lam, Hong Kong SAR, China · Hong Kong Quantum AI Lab, Pak Shek Kok, Hong Kong SAR, China · MattVerse Limited, Pak Shek Kok, Hong Kong SAR, China +1

  3. SQD-Agent: LLM-driven agentic framework for Quantum Chemistry workflows

    Sep 30, 2026Kislaya Tiwari, Anupama RayQuantum ChemistryAgentic Workflows

    Indian Institute of Technology Delhi · IBM Quantum, IBM Research

  4. Complete Neural Electronic Initialization Accelerates Materials DFT

    Sep 18, 2026Felix Ærtebjerg, Jonas Elsborg, Arghya BhowmikQuantum ChemistryComputational Materials Science

    Department of Energy Conversion and Storage, Technical University of Denmark

  5. Latent unified smooth Hamiltonians for excited state chemistry

    Sep 1, 2026David Juergens, Martin Stöhr, Andreas E. Hillers-Bendtsen +2Implicit Neural RepresentationsQuantum Chemistry

    Department of Chemistry and The PULSE Institute, Stanford University, Stanford 4305, California, USA · SLAC National Accelerator Laboratory, Menlo Park, 94025, California, USA

  6. Sharp Mixed Spectral Barron Regularity of Coulombic Many-Electron Wave Functions

    Sep 1, 2026Pingbing Ming, Hao YuQuantum ChemistryQuantum Many-Body Physics

  7. Coupled-cluster molecular properties across the main group that extrapolate beyond training size

    Aug 18, 2026Wenhao He, Xu Chen, Noah Song +10Quantum ChemistryEquivariant Neural Networks

    Center for Computational Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA · Department of Chemistry, Emory University, Atlanta, GA 30322, USA · Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA +2

  8. Density-Functional Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG

    Aug 6, 2026Rubén Darío GuerreroQuantum Chemistry

    NeuroTechNet S.A.S., 1108831, Bogot´a, Colombia · Quantum and Computational Chemistry Group (QCCG), Universidad Nacional de Colombia, Bogot´a, Colombia

  9. Learning to Prepare Molecular Ground States with Transformer Models

    Jul 24, 2026Alex Koziell-Pipe, Jasmine Brewer, Jem Guhit +14Quantum ChemistryQuantum State Preparation

    1Quantinuum, London, UK. · 3NVIDIA Corporation, Santa Clara, CA, USA. · 2Quantinuum, Cambridge, UK. +2

  10. An Analytically Trained Variational Surrogate for Quantum Phase Estimation on NISQ Hardware

    Jul 23, 2026Mousumi Kundu, Ashish Kumar Patra, Anurag K. S. V. +4Quantum ChemistryVariational Quantum Circuits

    Qclairvoyance Quantum Labs, Secunderabad, TG 500094, India. · Department of CSE(AI & ML), School of Engineering, Dayananda Sagar University, Bengaluru, KA 562112, India. · The University of Arizona, Tucson, AZ 85721, USA. +1

  11. Machine-Learned Compact Subspace Generation for Quantum Selected Configuration Interaction within Density Matrix Embedding Framework

    Jul 22, 2026Ashish Kumar Patra, Anurag K. S. V., Ruchika Bhat +3Quantum ChemistryRestricted Boltzmann Machines

    1Qclairvoyance Quantum Labs, Secunderabad, TG 500094, India. · 2The University of Arizona, Tucson, AZ 85721, USA. · 3Indian Institute of Technology Bombay, Mumbai, MH 400076, India.

  12. Nuclear Quantum Effects as a Denoising Problem

    Jul 22, 2026Weizhou Wang, Jonathan Weare, Aaron R. DinnerQuantum ChemistryMolecular Dynamics Simulation

    Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA · Courant Institute of Mathematical Sciences, New York University, New York, New York 10012, USA · James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA

  13. Enerzyme: A Framework for Efficient Training of Reactive Neural Network Potentials for Enzyme Catalysis with Application to Methyltransferases

    Jul 1, 2026Weiliang Luo, Heather J. KulikMachine Learning Interatomic PotentialsQuantum Chemistry

    Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA · Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA

  14. Bridging the NISQ and Fault-Tolerant Regimes: Generative-ML-Assisted Quantum Selected CI for Molecular Simulations

    Jun 29, 2026Anurag K. S. V., Ashish Kumar Patra, Manas Mukherjee +4Quantum ChemistryRestricted Boltzmann Machines

    Qclairvoyance Quantum Labs, Secunderabad, TG 500094, India · Centre for Quantum Technologies, National University of Singapore, SG 117543, Singapore · The University of Arizona, Tucson, AZ 85721, USA +1

  15. MALOQ: Massively Accelerated Learning of Operators for Quantum Transport

    Jun 27, 2026Manasa Kaniselvan, Alexander Maeder, Denghui Lu +2Quantum ChemistryHigh-Performance Computing

    D-ITET, ETH Zurich, Zurich, Switzerland

  16. Is Variational Monte Carlo Robust? Sharp Moment Thresholds and Heavy-tailed Stochastic Optimization

    Jun 24, 2026Philipp Grohs, Davide NobileStochastic OptimizationQuantum Chemistry

    Faculty of Mathematics, University of Vienna · RICAM, Austrian Academy of Sciences

  17. LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms

    Jun 17, 2026Masaya Hagai, Yuta Suzuki, Tomoya Murata +2Automated Algorithm DiscoveryQuantum Chemistry

    Lattice Lab, Toyota Motor Corporation · Department of Chemistry, Graduate School of Science, Nagoya University · National Institute of Informatics

  18. A Fixed-Point Neural Operator for Size- and Functional-Transferable Hamiltonian Prediction

    Jun 12, 2026Yunhong Lou, Xihang Yue, Xinran Wei +2Quantum ChemistryMolecular Property Prediction

    1Zhejiang University, Hangzhou, China. · 2Zhongguancun Academy, Beijing, China. · 3Zhongguancun Institute of Artificial Intelligence, Beijing, China.

  19. An LLM System for Autonomous Variational Quantum Circuit Design

    Jun 11, 2026Kenya Sakka, Wataru Mizukami, Kosuke MitaraiQuantum ChemistryQuantum Kernel Methods

    Center for Quantum Information and Quantum Biology, The University of Osaka, 1-2 Machikaneyama, Toyonaka 560-0043, Japan · Graduate School of Engineering Science, The University of Osaka 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan

  20. Derivative Informed Learning of Exchange-Correlation Functionals

    Jun 2, 2026Eike S. Eberhard, Luca A. Thiede, Abdul Aldossary +5Quantum ChemistryKnowledge Distillation

    Technical University of Munich, Munich, Germany · Munich Data Science Institute, Munich, Germany · Munich Center for Machine Learning, Munich, Germany +4

  21. Improvise, Adapt, Overcome: An On-The-Fly Multifidelity Algorithm for Efficient Machine Learning

    Jun 1, 2026Vivin Vinod, Peter ZaspelQuantum ChemistryMultifidelity Modeling

    School of Mathematics and Natural Sciences, University of Wuppertal, Germany.

  22. Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations

    May 29, 2026Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli +4Quantum ChemistryScientific ML

    Jülich Supercomputing Centre, Forschungszentrum Jülich, Germany · CEA / IRIG / MEM / L_Sim, France

  23. MōLe-Λ: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties

    May 28, 2026Andreas Burger, Luca Thiede, Abdulrahman Aldossary +4Neural Surrogate ModelingQuantum Chemistry

    University of Toronto, Canada · Vector Institute for Artificial Intelligence, Toronto, Canada · NVIDIA, Toronto, Canada +2

  24. QT-Net: Rethinking Evaluation of AI Models in Atomic Chemical Space

    May 11, 2026Pablo Martínez Crespo, Stefano Ribes, Martin Rahm +6Graph Neural NetworksQuantum Chemistry

    Department of Computer Science and Engineering Chalmers University of Technology and University of Gothenburg · Department of Chemistry and Chemical Engineering Chalmers University of Technology · Technology Research Intel Corporation +3

  25. Pushing the accuracy of on-top functionals with agent-driven supervised learning

    May 7, 2026Yuhao Chen, Dayou Zhang, Donald G. Truhlar +1Quantum Chemistry

    Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Frontiers Science Center of Molecule Intelligent Syntheses, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China · Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA · Chongqing Key Laboratory of Precision Optics, Chongqing Institute of East China Normal University, Chongqing 401120, China +1

  26. Agentic Discovery of Exchange-Correlation Density Functionals

    May 6, 2026Titouan Duston, Jiashu Liang, Yuanheng Wang +6Quantum ChemistryLarge Language Model-Guided Optimization

    ByteDance Seed · Princeton University · Work done at ByteDance Seed

  27. Generative Quantum-inspired Kolmogorov-Arnold Eigensolver

    May 6, 2026Yu-Cheng Lin, Yu-Chao Hsu, I-Shan Tsai +9Quantum Generative ModelingQuantum Chemistry

    Department of Electrophysics, National Yang Ming Chiao Tung University, Hsinchu, Taiwan. · National Center for High-Performance Computing, National Institutes of Applied Research, Hsinchu, Taiwan · Cross College Elite Program, National Cheng Kung University, Tainan, Taiwan +7

  28. Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement

    Apr 29, 2026Zuriel Y. Yescas-Ramos, Andrés Álvarez-García, Huziel E. SaucedaQuantum ChemistryEquivariant Neural Networks

    Instituto de Física, Universidad Nacional Autónoma de México, Cd. de México C.P. 04510, Mexico

  29. Enhancing molecular dynamics with equivariant machine-learned densities

    Apr 27, 2026Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto +3Machine Learning Interatomic PotentialsQuantum Chemistry

    BIFOLD and Machine Learning Group, Technische Universität Berlin, Franklinstr. 28/29, 10587 Berlin, Germany · Department of Chemistry, New York University, New York, NY 10003, USA · Department of Artificial Intelligence, Korea University, Seoul 02841, Korea +5

  30. Transferable SCF-Acceleration through Solver-Aligned Initialization Learning

    Apr 23, 2026Eike S. Eberhard, Viktor Kotsev, Timm Güthle +1Quantum ChemistryLearning to Optimize

    1Technical University of Munich (TUM) · 2Munich Data Science Institute (MDSI) · 3Munich Center for Machine Learning (MCML)

  31. A four-player potential game for barren-plateau-aware quantum ansatz design

    Apr 23, 2026Rubén Darío GuerreroQuantum ChemistryBarren Plateaus

    Parametrized-QC-Graphs Project

  32. Surrogate Functionals for Machine-Learned Orbital-Free Density Functional Theory

    Apr 22, 2026Roman Remme, Fred A. HamprechtSurrogate ModelingQuantum Chemistry

    Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University

  33. A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States

    Apr 17, 2026Daran Sun, Bowen Kan, Haoquan Long +13GPU Kernel OptimizationGPU Acceleration

    Institute of Computing Technology, Chinese Academy of Sciences · University of Chinese Academy of Sciences · University of Science and Technology of China

  34. Transferable FB-GNN-MBE Framework for Potential Energy Surfaces: Data-Adaptive Transfer Learning in Deep Learned Many-Body Expansion Theory

    Apr 10, 2026Siqi Chen, Zhiqiang Wang, Yili Shen +8Graph Neural NetworksMachine Learning Interatomic Potentials

    Department of Chemical and Biomolecular Engineering, University of Massachusetts Amherst, Amherst, MA 01003 · Department of Chemistry, University of Massachusetts Amherst, Amherst, MA 01003 · Department of Electrical Engineering and Computer Science, Florida Atlantic University, Boca Raton, FL 33431 +5

  35. El Agente Quntur: A research collaborator agent for quantum chemistry

    Date pendingJuan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12AI Agents for Scientific DiscoveryQuantum Chemistry

    Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada · Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON M5G 0C6, Canada · Acceleration Consortium, 700 University Ave., Toronto, ON M7A 2S4, Canada +6

  36. A Density-Matrix Framework for Electronic-Structure Analysis of Electrolytes for Lithium Batteries

    Date pendingMingkang Liu, Huize Yu, Lei ShenQuantum ChemistryMaterials Science

    Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117575, Singapore · National University of Singapore (Chongqing) Research Institute, Chongqing 401120, China · National University of Singapore Guangzhou Research Translation and Innovation Institute, Guangzhou, Guangdong 510700, China

  37. An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking

    Date pendingAdam Foster, Zeno Schätzle, P. Bernát Szabó +7Quantum ChemistryQuantum Machine Learning

    Microsoft Research AI for Science · Freie Universität Berlin