Exploring the design space of machine-learning models for quantum chemistry with a fully differentiable framework
Fuente:
arXiv
Saved in:
| Main Authors: | Suman, Divya, Nigam, Jigyasa, Saade, Sandra, Pegolo, Paolo, Tuerk, Hanna, Zhang, Xing, Chan, Garnet Kin-Lic, Ceriotti, Michele |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Quantum chemistry, classical heuristics, and quantum advantage
by: Chan, Garnet Kin-Lic
Published: (2024)
by: Chan, Garnet Kin-Lic
Published: (2024)
Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
by: Zhang, Xing, et al.
Published: (2022)
by: Zhang, Xing, et al.
Published: (2022)
Stochastic tensor contraction for quantum chemistry
by: Sun, Jiace, et al.
Published: (2026)
by: Sun, Jiace, et al.
Published: (2026)
A framework for robust quantum speedups in practical correlated electronic structure and dynamics
by: Chen, Jielun, et al.
Published: (2025)
by: Chen, Jielun, et al.
Published: (2025)
Representing spherical tensors with scalar-based machine-learning models
by: Domina, Michelangelo, et al.
Published: (2025)
by: Domina, Michelangelo, et al.
Published: (2025)
Quantum linear algebra for disordered electrons
by: Chen, Jielun, et al.
Published: (2024)
by: Chen, Jielun, et al.
Published: (2024)
Hyper-optimized approximate contraction of tensor networks with arbitrary geometry
by: Gray, Johnnie, et al.
Published: (2022)
by: Gray, Johnnie, et al.
Published: (2022)
Phase-sensitive representation of Majorana stabilizer states
by: Begušić, Tomislav, et al.
Published: (2026)
by: Begušić, Tomislav, et al.
Published: (2026)
Real-time operator evolution in two and three dimensions via sparse Pauli dynamics
by: Begušić, Tomislav, et al.
Published: (2024)
by: Begušić, Tomislav, et al.
Published: (2024)
Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
by: Li, Chenghan, et al.
Published: (2024)
by: Li, Chenghan, et al.
Published: (2024)
An Analysis of First- and Quasi-Second-Order Optimization Algorithms in Variational Monte Carlo
by: Peng, Ruojing, et al.
Published: (2025)
by: Peng, Ruojing, et al.
Published: (2025)
Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum Hamiltonians
by: Li, Chenghan, et al.
Published: (2025)
by: Li, Chenghan, et al.
Published: (2025)
General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation
by: Li, Chenghan, et al.
Published: (2024)
by: Li, Chenghan, et al.
Published: (2024)
Pushing the limits of unconstrained machine-learned interatomic potentials
by: Bigi, Filippo, et al.
Published: (2026)
by: Bigi, Filippo, et al.
Published: (2026)
Completeness of Atomic Structure Representations
by: Nigam, Jigyasa, et al.
Published: (2023)
by: Nigam, Jigyasa, et al.
Published: (2023)
How unconstrained machine-learning models learn physical symmetries
by: Domina, Michelangelo, et al.
Published: (2026)
by: Domina, Michelangelo, et al.
Published: (2026)
Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
by: Li, Rui, et al.
Published: (2024)
by: Li, Rui, et al.
Published: (2024)
Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
by: Ai, Yuhang, et al.
Published: (2026)
by: Ai, Yuhang, et al.
Published: (2026)
Fast and converged classical simulations of evidence for the utility of quantum computing before fault tolerance
by: Begušić, Tomislav, et al.
Published: (2023)
by: Begušić, Tomislav, et al.
Published: (2023)
Adiabatic quantum imaginary time evolution
by: Hejazi, Kasra, et al.
Published: (2023)
by: Hejazi, Kasra, et al.
Published: (2023)
Partitioned Expansions for Approximate Tensor Network Contractions
by: Evenbly, Glen, et al.
Published: (2025)
by: Evenbly, Glen, et al.
Published: (2025)
Simulating quantum dynamics in two-dimensional lattices with tensor network influence functional belief propagation
by: Park, Gunhee, et al.
Published: (2025)
by: Park, Gunhee, et al.
Published: (2025)
Statistical mechanics in continuous space with tensor network methods
by: Park, Gunhee, et al.
Published: (2026)
by: Park, Gunhee, et al.
Published: (2026)
Coupled Lindblad pseudomode theory for simulating open quantum systems
by: Huang, Zhen, et al.
Published: (2025)
by: Huang, Zhen, et al.
Published: (2025)
Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory
by: Li, Shuoxue, et al.
Published: (2025)
by: Li, Shuoxue, et al.
Published: (2025)
Quantum Many-Body Linear Algebra, Hamiltonian Moments, and a Coupled Cluster Inspired Framework
by: Ai, Yuhang, et al.
Published: (2025)
by: Ai, Yuhang, et al.
Published: (2025)
Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
by: Kjønstad, Eirik F., et al.
Published: (2025)
by: Kjønstad, Eirik F., et al.
Published: (2025)
Tensor network influence functionals in the continuous-time limit: connections to quantum embedding, bath discretization, and higher-order time propagation
by: Park, Gunhee, et al.
Published: (2024)
by: Park, Gunhee, et al.
Published: (2024)
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
by: Li, Rui, et al.
Published: (2026)
by: Li, Rui, et al.
Published: (2026)
Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
by: Zhang, Xing, et al.
Published: (2024)
by: Zhang, Xing, et al.
Published: (2024)
Classical solution of the FeMo-cofactor model to chemical accuracy and its implications
by: Zhai, Huanchen, et al.
Published: (2026)
by: Zhai, Huanchen, et al.
Published: (2026)
Machine learning electronic structure and atomistic properties from the external potential
by: Nigam, Jigyasa, et al.
Published: (2026)
by: Nigam, Jigyasa, et al.
Published: (2026)
Thermal transport of glasses via machine learning driven simulations
by: Pegolo, Paolo, et al.
Published: (2024)
by: Pegolo, Paolo, et al.
Published: (2024)
High-quality, high-information datasets for universal atomistic machine learning
by: Malosso, Cesare, et al.
Published: (2026)
by: Malosso, Cesare, et al.
Published: (2026)
Convergence Analysis of the Stochastic Resolution of Identity: Comparing Hutchinson to Hutch++ for the Second-Order Green's Function
by: Mejía, Leopoldo, et al.
Published: (2024)
by: Mejía, Leopoldo, et al.
Published: (2024)
Loop Series Expansions for Tensor Networks
by: Evenbly, Glen, et al.
Published: (2024)
by: Evenbly, Glen, et al.
Published: (2024)
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
by: Liang, Yu Hsuan, et al.
Published: (2024)
by: Liang, Yu Hsuan, et al.
Published: (2024)
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
by: Kjønstad, Eirik F., et al.
Published: (2026)
by: Kjønstad, Eirik F., et al.
Published: (2026)
Quasi-Lindblad pseudomode theory for open quantum systems
by: Park, Gunhee, et al.
Published: (2024)
by: Park, Gunhee, et al.
Published: (2024)
Tensor Network Computations That Capture Strict Variationality, Volume Law Behavior, and the Efficient Representation of Neural Network States
by: Liu, Wen-Yuan, et al.
Published: (2024)
by: Liu, Wen-Yuan, et al.
Published: (2024)
Similar Items
-
Quantum chemistry, classical heuristics, and quantum advantage
by: Chan, Garnet Kin-Lic
Published: (2024) -
Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
by: Zhang, Xing, et al.
Published: (2022) -
Stochastic tensor contraction for quantum chemistry
by: Sun, Jiace, et al.
Published: (2026) -
A framework for robust quantum speedups in practical correlated electronic structure and dynamics
by: Chen, Jielun, et al.
Published: (2025) -
Representing spherical tensors with scalar-based machine-learning models
by: Domina, Michelangelo, et al.
Published: (2025)