Computational Quantum Chemistry

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31 papers8 papers in the last four weeks, against 1 the four weeks before. 0.0% of all new papers.

All-electron machine-learned orbital-free density functional for periodic CHNO systems
Oct 13, 2026Marc K. Ickler, Andreas Hermann, Fred A. HamprechtDensity Functional Theory Computational Quantum Chemistry
Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, 69120, Germany. · Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, University of Edinburgh, Edinburgh, EH9 3FD, United Kingdom.
Electron-Density-Informed Molecular Property Prediction Using Surrogate Functionals
Oct 9, 2026Manuel V. Klockow, Simon Wagner, Roman Remme +2Density Functional Theory Molecular Property Prediction
Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University 69120 Heidelberg, Germany
NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo
Oct 9, 2026Qiao Gao, Yang Huang, Enze Hou +3Variational Monte Carlo Computational Quantum Chemistry
School of Artificial Intelligence and Data Science, University of Science and Technology of China, Hefei 230026, China · University of Science and Technology of China, Hefei 230026, China · Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou 215213, China +5
Physics-Aligned Electronic Ground-State Learning Improves Generalization
Oct 7, 2026Eike S. Eberhard, Xaver Kainz, Viktor Kotsev +2Physics-Informed ML OOD Generalization
Technical University of Munich (TUM) · Munich Data Science Institute (MDSI) · Munich Center for Machine Learning (MCML) +1
Equivariant Flow Matching for Electron Density Prediction
Oct 2, 2026Chenxing Liang, Chengdong Wang, Yuchao Lin +2Computational Quantum Chemistry Quantum Chemistry
Department of Computer Science and Engineering, Texas A&M University · Department of Materials Science and Engineering, Texas A&M University · Department of Electrical and Computer Engineering, Texas A&M University +2
Foundation Neural-Network Quantum States for Molecular Potential Energy Surfaces in Second Quantization
Sep 29, 2026Lizhong Fu, Jianan Wei, Wenguan Wang +1Neural Quantum States Computational Quantum Chemistry
State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China
TMCS: Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solving
Sep 28, 2026Shengqin Wang, Jie Jin, Yu Cheng +4Molecular Optimization Tool-Augmented Language Model Agents
East China Normal University, Shanghai Innovation Institute, University College London, Huawei Noah’s Ark Lab
Scaling Density Functional Theory with Gaussian Splatting
Sep 25, 2026Andrés Guzmán-Cordero, Cindy Zhang, Majdi Hassan +3Density Functional Theory Computational Quantum Chemistry
Mila - Quebec AI Institute · Université de Montréal · Princeton University +2
Learning the Kohn-Sham map with neural operators for quasi-linear scaling density functional theory
Aug 24, 2026Danish Khan, Maurice D. Hanisch, Nikolai Argatoff +3Density Functional Theory Computational Quantum Chemistry
Department of Computing and Mathematical Sciences, California Institute of Technology · Department of Mathematics, ETH Zürich · Division of Chemistry and Chemical Engineering, California Institute of Technology +1
Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
Aug 19, 2026Pavlo O. Dral, Hassan Nawaz, Arif UllahAI Agents for Scientific Discovery Computational Quantum Chemistry
State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, Fujian 361005, China · Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, ul. Grudziadzka 5, 87-100 Toruń, Poland · Institute of Advanced Studies, Nicolaus Copernicus University in Toruń, ul. Wileńska 4, 87-100 Toruń, Poland +2
Coupled-cluster molecular properties across the main group that extrapolate beyond training size
Aug 18, 2026Wenhao He, Xu Chen, Noah Song +10Quantum Chemistry Equivariant 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
Density-Functional Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG
Aug 6, 2026Rubén Darío GuerreroQuantum Chemistry Computational Quantum Chemistry
NeuroTechNet S.A.S., 1108831, Bogot´a, Colombia · Quantum and Computational Chemistry Group (QCCG), Universidad Nacional de Colombia, Bogot´a, Colombia
Chem World: A Large-Scale Benchmark and Physics-Informed Framework for Trustworthy Chemical Property Prediction
Jul 30, 2026Tianyou Bai, Huan Wang, Mingchen Gao +4Computational Quantum Chemistry Physics-Informed ML
1Cleer Science · Institute of Automation, Chinese Academy of Sciences · Department of Chemistry, Imperial College London +1
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 Chemistry Restricted 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
MALOQ: Massively Accelerated Learning of Operators for Quantum Transport
Jun 27, 2026Manasa Kaniselvan, Alexander Maeder, Denghui Lu +2Quantum Chemistry High-Performance Computing
D-ITET, ETH Zurich, Zurich, Switzerland
LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms
Jun 17, 2026Masaya Hagai, Yuta Suzuki, Tomoya Murata +2Automated Algorithm Discovery Quantum Chemistry
Lattice Lab, Toyota Motor Corporation · Department of Chemistry, Graduate School of Science, Nagoya University · National Institute of Informatics
Improvise, Adapt, Overcome: An On-The-Fly Multifidelity Algorithm for Efficient Machine Learning
Jun 1, 2026Vivin Vinod, Peter ZaspelQuantum Chemistry Multifidelity Modeling
School of Mathematics and Natural Sciences, University of Wuppertal, Germany.
Scalable Inference-Time Annealing with Surrogate Likelihood Estimators
May 29, 2026Daniel Peñaherrera, Rishal Aggarwal, David Ryan KoesComputational Quantum Chemistry Generative Flow Networks
CMU-Pitt PhD Program in Computational Biology · Dept. of Computational & Systems Biology, University of Pittsburgh, Pittsburgh, PA 15260, USA
Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids
May 8, 2026Mads Greisen Højlund, August Smart Lykke-Møller, Henry Moss +1Computational Quantum Chemistry Kernel Methods
Department of Chemistry Aarhus University · School of Mathematical Sciences Lancaster University
ARMOR: An Agentic Framework for Reaction Feasibility Prediction via Adaptive Utility-aware Multi-tool Reasoning
May 8, 2026Ye Liu, Botao Yu, Xinyi Ling +2Computational Quantum Chemistry LLM Tool Use
Department of Biomedical Informatics The Ohio State University · Department of Computer Science and Engineering The Ohio State University · Division of Medicinal Chemistry and Pharmacognosy The Ohio State University +1
Generative Quantum-inspired Kolmogorov-Arnold Eigensolver
May 6, 2026Yu-Cheng Lin, Yu-Chao Hsu, I-Shan Tsai +9Quantum Generative Modeling Quantum 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
Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement
Apr 29, 2026Zuriel Y. Yescas-Ramos, Andrés Álvarez-García, Huziel E. SaucedaQuantum Chemistry Equivariant Neural Networks
Instituto de Física, Universidad Nacional Autónoma de México, Cd. de México C.P. 04510, Mexico
Transferable SCF-Acceleration through Solver-Aligned Initialization Learning
Apr 23, 2026Eike S. Eberhard, Viktor Kotsev, Timm Güthle +1Quantum Chemistry Density Functional Theory
1Technical University of Munich (TUM) · 2Munich Data Science Institute (MDSI) · 3Munich Center for Machine Learning (MCML)
Surrogate Functionals for Machine-Learned Orbital-Free Density Functional Theory
Apr 22, 2026Roman Remme, Fred A. HamprechtSurrogate Modeling Quantum Chemistry
Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University
A Tutorial Review of Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches
Mar 11, 2026Rohit GoswamiComputational Quantum Chemistry Bayesian Optimization
Institute IMX and Lab-COSMO, École polytechnique fédérale de Lausanne · Institute IMX and Lab-COSMO, École polytechnique fédérale de Lausanne (EPFL), Station 12, CH-1015 Lausanne, Switzerland
Tensor Hypercontraction Error Correction Using Regression
Feb 27, 2026Ishna Satyarth, Eric C. Larson, Devin A. MatthewsComputational Quantum Chemistry Quantum Chemistry
Department of Computer Science, Southern Methodist University, Dallas, TX 75275, USA · Department of Chemistry, Southern Methodist University, Dallas, TX 75275, USA
Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions
Feb 23, 2026Luca Thiede, Abdulrahman Aldossary, Andreas Burger +9Quantum Chemistry Computational 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
El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents
Feb 19, 2026Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick +12Computational Quantum Chemistry Runtime Enforcement for AI Agents
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 · Department of Computer Science, University of Toronto, 40 St George St., Toronto, ON M5S 2E4, Canada +10
A fully differentiable framework for training proxy Exchange Correlation Functionals for periodic systems
Feb 17, 2026Rakshit Kumar Singh, Aryan Amit Barsainyan, Bharath RamsundarComputational Quantum Chemistry Density Functional Theory
Deep Forest Sciences
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 Discovery Computational 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

Oct 13, 2026J/K move · Enter open · S save

All-electron machine-learned orbital-free density functional for periodic CHNO systems

Marc K. Ickler, Andreas Hermann, Fred A. Hamprecht

Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, 69120, Germany. · Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, University of Edinburgh, Edinburgh, EH9 3FD, United Kingdom.

Density Functional Theory Computational Quantum Chemistry Quantum Chemistry Computational Materials Science

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We introduce STRUCTURES-P, a machine-learned all-electron orbital-free density functional for periodic CHNO systems. Electrostatics are evaluated analytically in an atom-centered Gaussian basis, while an equivariant network learns the kinetic and exchange-correlation energy from energies and gradients of non-ground-state densities. Minimizing the functional from a superposition of atomic densities recovers the Kohn-Sham ground state: on held-out crystals, the density error falls from 6.7% to 0.4% of the electron count and the energy error reaches 0.25 mHa per atom, half that of a same-architecture interatomic potential. A single functional can be trained for both isolated molecules and periodic systems, and the model generalizes to larger unit cells. It largely preserves relative-energy rankings and reproduces convex-hull vertices on the tested H-N composition slice. Together, these results demonstrate the viability of machine-learned all-electron orbital-free DFT for variational density optimization and energy evaluation in fixed-geometry solids.