Quantum Chemistry

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5 papers in the last four weeks, up 67% on the four weeks before. 0.0% of all new papers.

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

    Sep 30, 2026Kislaya Tiwari, Anupama RayHybrid Quantum-Classical PipelineAgentic Workflows

    Indian Institute of Technology Delhi · IBM Quantum, IBM Research

  2. Response-state Learning for Transferable Vibrational Spectroscopic Characterization with Electron Prior

    Sep 24, 2026Zetong Li, Zhuosong Xie, Hengyu Fan +6Laser-Induced Breakdown SpectroscopyQuantum Chemistry

    Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University, Shanghai 200062, China.

  3. Complete Neural Electronic Initialization Accelerates Materials DFT

    Sep 18, 2026Felix Ærtebjerg, Jonas Elsborg, Arghya BhowmikDensity Functional TheoryQuantum Chemistry

    Department of Energy Conversion and Storage, Technical University of Denmark

  4. Neural-Network Solutions to Real-Space Charge Density and Generalization

    Sep 14, 2026Yuxuan Zeng, Taoyuze Lv, Zhicheng ZhongQuantum Chemistry

    School of Artificial Intelligence & Data Science, University of Science and Technology of China · Suzhou Institute for Advanced Research, University of Science and Technology of China

  5. Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation

    Sep 12, 2026Dong Li, Sixuan Mi, Zihao Ye +10ReactionResearch Automation

    Shanghai Artificial Intelligence Laboratory, Shanghai, China. · Institute for Advanced Study in Mathematics, Harbin Institute of Technology, Harbin, China. · School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China. +4

  6. Latent unified smooth Hamiltonians for excited state chemistry

    Sep 1, 2026David Juergens, Martin Stöhr, Andreas E. Hillers-Bendtsen +2Quantum ChemistryHamiltonian

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

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

    Aug 18, 2026Wenhao He, Xu Chen, Noah Song +10Quantum ChemistryDensity Functional Theory

    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. An Agentic Workflow for Legacy HPC Modernization: Converting the Two-Electron-Integral Core of GAMESS

    Aug 12, 2026Yuzhong Shen, Masha Sosonkina, Peng Xu +1Agentic WorkflowsQuantum Chemistry

    Dept. of Electrical and Computer Engineering Old Dominion University Norfolk, VA, USA · Dept. of Chemistry Iowa State University and Ames National Laboratory Ames, IA, USA

  9. Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides

    Jul 31, 2026Panupol Untarabut, Narjes Jomaa, Sylvian Cadars +4Graph Neural NetworksQuantum Chemistry

    University of Limoges, CNRS, IRCER, UMR 7315, F-87000, Limoges, France

  10. Learning to Prepare Molecular Ground States with Transformer Models

    Jul 24, 2026Alex Koziell-Pipe, Jasmine Brewer, Jem Guhit +14Quantum CircuitsQuantum Chemistry

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

  11. Graph-Theoretic Neural Network Fragmentation with Covariant Direct Molecular Force Learning: Enabling Coupled-Cluster Accuracy AIMD for Fluxional Systems

    Jul 23, 2026Xiao Zhu, Srinivasan S. IyengarMolecular DynamicsQuantum Chemistry

    Department of Chemistry, Department of Physics, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, 800 E. Kirkwood Ave, Bloomington, IN-47405

  12. 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 ChemistryDensity Functional Theory

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

  13. Implementations of Quantum and Classical Topology-Aligned Architectures for Molecular Property Prediction

    Jul 15, 2026James T. Pegg, Hubert Okadome Valencia, Ronin WuQuantum Machine LearningQuantum Chemistry

    QunaSys Europe Copenhagen, Denmark · QunaSys Inc. Tokyo, Japan

  14. DeepCormack: Fermi surface tomography using model-based data-driven algorithms

    Jul 14, 2026Georg F. B. Lovric, Bryn Drury, Carola-Bibiane Schönlieb +2Cone-Beam Computed TomographyQuantum Phases

    Department of Applied Mathematics and Theoretical Physics, University of Cambridge, Cambridge, UK. · H.H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol BS8 1TL, UK

  15. EquiFiLM: Charge-Conditioned Equivariant Force Fields via Feature-wise Linear Modulation

    Jul 6, 2026Samuel Sahel-Schackis, Ken-ichi Nomura, Aiichiro Nakano +2Quantum ChemistryWireless Foundation Models

    Department of Physics, Stanford University · Collaboratory for Advanced Computing and Simulation, University of Southern California · Linac Coherent Light Source, SLAC National Accelerator Laboratory +1

  16. Q-Score: A Quantum-Native Scoring Function for Molecular Docking

    Jul 2, 2026Kangyu Zheng, Yidong Zhou, Ruihao Li +3Quantum ChemistryQuantum Approximate Optimization Algorithm

    Department of Computer Science and Engineering The Chinese University of Hong Kong Shatin, N.T., Hong Kong SAR · Department of Electrical and Computer Engineering Rutgers University Piscataway, NJ · Computational Life Sciences Cleveland Clinic Cleveland, OH +1

  17. 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 +4Hybrid Quantum-Classical PipelineQuantum Chemistry

    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

  18. Interpretable Inverse Design of Metal-Organic Frameworks with Large Language Model Agents

    Jun 28, 2026Kyungmin Nam, Seunghee Han, Jihan KimGenerative Inverse DesignMllm-Based

    Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea.

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

    Jun 27, 2026Manasa Kaniselvan, Alexander Maeder, Denghui Lu +2Quantum ChemistryQuantum Machine Learning

    D-ITET, ETH Zurich, Zurich, Switzerland

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

    Jun 17, 2026Masaya Hagai, Yuta Suzuki, Tomoya Murata +2Quantum ChemistryData-Driven Materials Discovery

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

  21. Prediction of Runtime Parameters of Parallel Chemistry Applications via Active and Generative Learning

    Jun 15, 2026Tanzila Tabassum, Omer Subasi, Ajay Panyala +5Quantum ChemistryHeterogeneous Catalysis

    1Louisiana State University, Baton Rouge, Louisiana, USA · 2Pacific Northwest National Laboratory, Richland, Washington, USA · University of Utah, Salt Lake City, Utah, USA

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

    Jun 12, 2026Yunhong Lou, Xihang Yue, Xinran Wei +2Quantum ChemistryHamiltonian

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

  23. An LLM System for Autonomous Variational Quantum Circuit Design

    Jun 11, 2026Kenya Sakka, Wataru Mizukami, Kosuke MitaraiVariational Quantum CircuitsQuantum Circuits

    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

  24. Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows

    Jun 10, 2026Shengli Jiang, Jason Wu, Charles M. Schroeder +1Multi-Objective Bayesian Optimization AlgorithmsBayesian Optimization

    Department of Chemical and Biological Engineering, Princeton University, Princeton, NJ 08540, USA

  25. Agentic multi-fidelity learning of quasiparticle and excitonic properties

    Jun 5, 2026Arnab Neogi, Aaron Forde, Christopher A. Lane +2Quantum ChemistryMany-Body Physics

    Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA · Center for Integrated Nanotechnologies, Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

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

    Jun 1, 2026Vivin Vinod, Peter ZaspelQuantum ChemistryMulti-Fidelity

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

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

    May 29, 2026Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli +4Quantum ChemistryDensity Functional Theory

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

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

    May 28, 2026Andreas Burger, Luca Thiede, Abdulrahman Aldossary +4Quantum ChemistryDensity Functional Theory

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

  29. Multitask learning with semiempirical orbital charges enables sample-efficient MLIPs

    May 22, 2026Ihor Neporozhnii, Sjoerd Hoogland, Oleksandr VoznyyInteratomic PotentialsQuantum Chemistry

    Department of Physical and Environmental Sciences, University of Toronto, 1065 Military Trail, Toronto, M1C 1A4, Ontario, Canada. · The Alliance for AI-Accelerated Materials Discovery, 10 King’s College Road, Toronto, M5S 3G4, Ontario, Canada. · Department of Electrical and Computer Engineering, University of Toronto, 10 King’s College Road, Toronto, M5S 3G4, Ontario, Canada.

  30. PyCSP3-Scheduling: A Scheduling Extension for PyCSP3

    May 14, 2026Sohaib AfifiJob Shop SchedulingSchedule

    Univ. Artois, UR 3926, Laboratoire de Génie Informatique et d’Automatique de l’Artois (LGI2A), F-62400 Béthune, France

  31. MolSight: Molecular Property Prediction with Images

    May 11, 2026Aaditya Baranwal, Akshaj Gupta, Yogesh S Rawat +1Molecular Property PredictionQuantum Chemistry

    University of Central Florida, Orlando, Florida, USA · Birla Institute of Technology and Science, Pilani, Rajasthan, India

  32. Generative Quantum-inspired Kolmogorov-Arnold Eigensolver

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

  33. Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs

    May 5, 2026Eszter Varga-Umbrich, Shikha Surana, Paul Duckworth +3Interatomic PotentialsActive Learning

    1InstaDeep · University of Cambridge

  34. 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 Learning

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

  35. Enhancing molecular dynamics with equivariant machine-learned densities

    Apr 27, 2026Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto +3Quantum ChemistryMolecular Dynamics

    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

  36. A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era

    Apr 17, 2026Zongru Li, Xingsheng Chen, Honggang Wen +8Molecular Property PredictionQuantum Chemistry

    The University of Hong Kong, Hong Kong SAR · Nanyang Technological University, Singapore · University of Cambridge, United Kingdom +4

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

    Apr 17, 2026Daran Sun, Bowen Kan, Haoquan Long +13Quantum Neural NetworksMany-Body Physics

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

  38. 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 +8Quantum ChemistryMany-Body Physics

    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

  39. Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality

    Jul 11, 2025Sazzad Hossain, Ponkrshnan Thiagarajan, Shashank Pathrudkar +4Quantum ChemistryIntrinsic Dimensionality

    Department of Mechanical and Aerospace Engineering, Michigan Technological University, Houghton, MI, USA. · Hopkins Extreme Materials Institute, Johns Hopkins University, Baltimore, MD, USA. · Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA. +1

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

    Date pendingAdam Foster, Zeno Schätzle, P. Bernát Szabó +7Quantum ChemistryDissociation

    Microsoft Research AI for Science · Freie Universität Berlin

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

    Date pendingMingkang Liu, Huize Yu, Lei ShenQuantum ChemistryTransferable Implicit Solvent Machine Learning Potential

    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

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

    Date pendingJuan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12Quantum ChemistryChemistry

    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