Quantum Chemistry

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Overview

Quantum chemistry studies how electrons determine the structure, energy, and behavior of molecules and materials, helping explain reactions and predict chemical properties. Its main approaches include density functional theory, wavefunction methods such as coupled cluster and quantum Monte Carlo, and configuration interaction, which trade computational cost against accuracy. Machine-learning models increasingly predict densities, wavefunctions, energies, and forces, with tests spanning datasets such as QM9 and QMugs, bond breaking, excited-state dynamics, and periodic materials. The central challenge is making these methods accurate and physically reliable while extending them to larger systems, unfamiliar geometries, and practical quantum hardware.

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65 papers11 papers in the last four weeks, up 83% on the four weeks before. 0.1% of all new papers.

  1. Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions

    Feb 23, 2026Luca Thiede, Abdulrahman Aldossary, Andreas Burger +9Quantum ChemistryComputational Quantum Chemistry

    Department of Computer Science, University of Toronto, Sandford Fleming Building, 10 King’s College Road, ON M5S 3G4, Toronto, Canada · Vector Institute for Artificial Intelligence, 661 University Ave. Suite 710, ON M5G 1M1, Toronto, Canada · Department of Chemistry, University of Toronto, Lash Miller Chemical Laboratories, 80 St. George Street, ON M5S 3H6, Toronto, Canada +6

  2. MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry

    Feb 23, 2026Ilyes Batatia, William J. Baldwin, Domantas Kuryla +10Molecular Foundation ModelsMachine Learning Interatomic Potentials

    Engineering Laboratory, University of Cambridge, Trumpington St, Cambridge, UK · Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK · Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge, UK +6

  3. A fully differentiable framework for training proxy Exchange Correlation Functionals for periodic systems

    Feb 17, 2026Rakshit Kumar Singh, Aryan Amit Barsainyan, Bharath RamsundarComputational Quantum ChemistryDensity Functional Theory

    Deep Forest Sciences

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

    Feb 4, 2026Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12AI Agents for Scientific DiscoveryComputational Quantum 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

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

    Jun 24, 2025Adam Foster, Zeno Schätzle, P. Bernát Szabó +7Quantum ChemistryQuantum Machine Learning

    Microsoft Research AI for Science · Freie Universität Berlin