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20122026
most citedOrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features

245 citations · 783 across the 82 of their papers we have counts for

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21 papers · 1 filter

cs.LG2026

Neural Operator Splitting for Fluid Dynamics in Complex Geometry

Jianxiang Li, Xi Deng, Hong Chul Nam +1

Solving dynamical systems in complex and diverse geometries remains challenging for both numerical solvers and learning-based surrogate models. We propose Neural Operator Splitting…

cs.AI2026

Learnable Splines for Unstructured Neural Operators

Vignesh Gopakumar, Zhuoyuan Wang, Ander Gray +12

Neural operators approximate solution operators of partial differential equations at a fraction of the cost of numerical solvers. Efficient grid-based architectures such as the Fou…

cs.LG2026

Beyond DFT electronic band structures via dual-space orbital learning

Minhyuk Kang, Beom Seok Kang, Nikolai Argatoff +4

Accurate electronic band structures are essential for predicting material properties, but high-fidelity calculations are computationally demanding. We introduce O-kRystal, a dual-s…

cs.LG2026

Physics is the Best Teacher: Consistency Learning for Time-Invariant Operators of Chaotic Dynamics

Lufang Chiang, Jiachen Yao, Thomas Y. L. Lin +1

Accelerating the prediction of long-term behavior in chaotic systems is crucial in scientific computing. However, existing methods rely on numerical solvers or autoregressive model…

cs.LG2026

Counterfactual Predictions in Scientific Emulators Without Controlled Experiments

Dingling Yao, Kahaan Gandhi, Valentin Duruisseaux +3

Many scientific questions require reasoning about what was never observed: What if the conditions, interventions, or history had been different? Models can predict accurately on ob…

cs.AI2026

PTNO: Training Neural Operators with Noisy Monte Carlo Estimates for Particle Transport Problems

Yubo Cao, Xi Deng, Mengqi Xia +3

Particle transport under multiple scattering is central to radiative transfer and plasma physics, yet high-fidelity Monte Carlo (MC) simulations must trace prohibitively many parti…