arXiv:2606. 13912v1 Announce Type: cross Abstract: Neural-network quantum states (NQS) are a leading variational tool for quantum many-body physics, yet their optimization is fragile whenever the ground state carries a non-trivial sign or complex phase structure, a situation generic to gauge fields, broken time-reversal symmetry, and fermionic statistics.
By Yi-Ran Xue, Rui Wang, Baigeng Wang, Chenan Wei
arXiv:2509. 21624v3 Announce Type: replace Abstract: Fundamental tasks in computational chemistry, from transition state search to vibrational analysis, rely on molecular Hessians, which are the second derivatives of the potential energy.
By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik
arXiv:2602. 16908v2 Announce Type: replace-cross Abstract: Allegro is a machine learning interatomic potential model designed to predict atomic properties in molecules using E(3) equivariant neural networks.
By G. Laskaris, D. Morozov, D. Tarpanov, A. Seth, J. Procelewska, G. Sai Gautam, A. Sagingalieva, R. Brasher, A. Melnikov
arXiv:2606. 02662v1 Announce Type: cross Abstract: Machine learning has accelerated quantum chemistry but is hindered by the prohibitive cost of generating high fidelity training data.
By Vivin Vinod, Peter Zaspel
arXiv:2509.21624v4 Announce Type: replace
Abstract: Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate...
By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik
arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
By Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes K\"astner, Heather J. Kulik
arXiv:2606. 31282v1 Announce Type: new Abstract: Modern deep neural networks often contain far more parameters than needed to fit their training data, yet they achieve impressive generalization.
By Ari Pakman, Lior Kreimer, Yakir Berchenko
arXiv:2608. 00850v1 Announce Type: new Abstract: Physics-informed neural networks (PINNs) have emerged as a versatile approach for solving nonlinear partial differential equations (PDEs), yet achieving high accuracy efficiently using these techniques remains challenging for high-dimensional or multiscale systems.
By Fabio Pereira dos Santos, Renato Portugal, J\'ulio de Castro Vargas Fernandes, Lucas Timotheo Sanches
arXiv:2607. 29158v1 Announce Type: cross Abstract: We introduce implicit machine learning force fields (I-MLFFs), which replace explicit stacks of neural network layers with self-consistent fixed-point equations.
By Johannes Mae{\ss}, Leon Werner, J. Thorben Frank, Winfried Ripken, Martin Michajlow, Joshua Futterer, Klaus-Robert M\"uller, Stefan Chmiela
arXiv:2607. 13737v1 Announce Type: new Abstract: For low-data and resource-constrained regimes typical of quantum chemistry, parameter-efficient learning is a key objective.
By James T. Pegg, Hubert Okadome Valencia, Ronin Wu
Neural quantum states (NQS) provide a flexible and scalable framework for approximating quantum many-body wavefunctions. Among NQS parameterizations, autoregressive models are especially attractive because they enable exact, independent sampling from the Born distribution, avoiding the autocorrelation and mixing issues of Markov chain methods.
arXiv:2607. 02292v1 Announce Type: new Abstract: Neural quantum states (NQS) provide a flexible and scalable framework for approximating quantum many-body wavefunctions.
By Juan Agust\'in Duque, Sergio Garc\'ia Heredia, Vinicius Hernandes, Eli\v{s}ka Greplov\'a, Thomas Spriggs, Aaron Courville, Anna Dawid