The paper presents NuCLR, a multi-task neural network that learns nuclear data representations to predict charge radii and electric‑quadrupole transition strengths across hundreds of nuclides. Using held‑out ensembles, the model achieves a charge‑radius RMS deviation of 0.0147 fm and a B(E2) RMS deviation of 0.192 e²b², comparable to leading nuclear models. The authors provide error bars indicating where additional experimental data could improve predictions, positioning NuCLR as a data‑driven surveyor of nuclear structure.
By Giuliano Giacalone, Sokratis Trifinopoulos, Mike Williams
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. 02278v1 Announce Type: cross Abstract: State-space models are traditionally based on physical knowledge, but multi-step predictions from these physical models can be poor due to model inaccuracy.
By Ruiyuan Li, Ajay Seth, Manon Kok
arXiv:2606. 06861v1 Announce Type: cross Abstract: Understanding nonlinear feature interactions is crucial in science and engineering, yet standard multilayer perceptrons (MLPs) often capture such interactions only implicitly, leading to entangled representations that can impair robustness and interpretability.
By Ziyuan Li, Uwe Jaekel, Babette Dellen
arXiv:2605. 06384v3 Announce Type: replace-cross Abstract: We introduce MinMax Recurrent Neural Cascades (MinMax RNCs), a class of recurrent neural networks built from a novel form of recurrence over the MinMax algebra.
By Alessandro Ronca
arXiv:2606. 24969v1 Announce Type: new Abstract: While the quadratic sequence-length bottleneck of transformers has fueled a resurgence in recurrent models, effectively capturing complex dynamics requires architectures that balance efficient training with highly expressive latent states.
By Klaus Schertler, Xiomara Runge, Andrea Ceni, David Kappel, Claudio Gallicchio
arXiv:2506. 05678v3 Announce Type: replace Abstract: The evolution of sequence modeling architectures, from recurrent neural networks and convolutional models to Transformers and structured state-space models, reflects ongoing efforts to address the diverse temporal dependencies inherent in sequential data.
By Haotian Jiang, Zeyu Bao, Shida Wang, Qianxiao Li
arXiv:2606. 05202v1 Announce Type: cross Abstract: In reactor physics, neutronics can be treated with different fidelity levels, according to the needs of the user.
By Stefano Riva, Carolina Introini, J. Nathan Kutz, Antonio Cammi
The paper introduces equation recast, a method that transforms parametric operator learning into learning a single canonical operator. By analytically deriving parameter-induced variations from the governing equations and incorporating them as effective sources, the approach enables zero‑shot predictions across new parameter regimes and supports extrapolation in multi‑parameter, nonlinear, and singular PDE settings. It also integrates sparse heterogeneous datasets, uses loss of convergence as an internal warning, and demonstrates unification of electron‑temperature data from multiple tokamak geometries in high‑fidelity nuclear fusion simulations.
By Qiyun Cheng, Valentin Duruisseaux, Cesar F. Clauser, Md Hossain Sahadath, Huihua Yang, Shaowu Pan, Nathaniel Ferraro, Anima Anandkumar, Wei Ji, Cristina Rea
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
The paper introduces Align-React, a chemical reaction representation learning framework that incorporates atomic correspondence between reactants and products, an adapter for embedding reaction conditions, and a Reaction-Center-Aware attention mechanism. These components enable the model to capture precise molecular transformations and focus on critical functional groups, leading to improved performance across a variety of organic reaction tasks. The framework outperforms existing architectures on most benchmark datasets.
By Kaipeng Zeng, Xianbin Liu, Yu Zhang, Xiaokang Yang, Yaohui Jin, Yanyan Xu
The paper introduces two Hessian-based data augmentation techniques—UniAug and ModeAug—to improve machine‑learning interatomic potentials (MLIPs). These methods use simple Taylor expansions to generate augmented configurations without modifying training objectives or increasing computational overhead. Experiments on both non‑equilibrium and equilibrium datasets show that the augmentations enhance model accuracy and provide practical guidelines for specific tasks.
By Bumju Kwak, Jeonghee Jo