arXiv:2607. 28537v1 Announce Type: cross Abstract: Metallic magnets exhibit complex spin dynamics governed by electronically generated interactions.
arXiv:2606. 10349v1 Announce Type: cross Abstract: We present a magnetic extension of the Hierarchically Interacting Particle Neural Network (HIP-NN) that enables large-scale simulations of electron-mediated spin dynamics in disordered itinerant magnets.
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.
arXiv:2507. 03853v2 Announce Type: replace Abstract: We introduce OrbitAll, a geometry- and physics-informed deep learning framework that encodes any molecular system with arbitrary charges, spins, and environmental effects using electronic structure information.
The paper introduces ADAPT, a lightweight machine‑learning force field that replaces graph neural networks with a direct coordinates‑in‑space Transformer encoder to model all pairwise atomic interactions. Applied to silicon point defects, ADAPT reduces force prediction error by about 22% and energy prediction error by roughly 40% compared to a state‑of‑the‑art GNN model, while also cutting computational cost. This approach addresses common GNN issues such as oversmoothing, oversquashing, and poor long‑range interaction representation, which are especially problematic for point defect modeling.
arXiv:2607. 18591v1 Announce Type: cross Abstract: In recent years, interest in single-atom catalysts supported on carbon-based structures has grown considerably due to their high catalytic activity and efficient uses of metal atoms.
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...
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.
arXiv:2607. 18332v1 Announce Type: cross Abstract: Accurate prediction of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is important for drug discovery.
arXiv:2602.09093v2 Announce Type: replace-cross Abstract: Computational discovery of magnetic materials remains challenging because magnetism arises from the competition between kinetic energy and Co...
arXiv:2607. 19198v1 Announce Type: cross Abstract: Amorphous materials exhibit exceptional mechanical and functional properties, yet their rugged energy landscapes are notoriously difficult to sample.
arXiv:2607. 24818v1 Announce Type: cross Abstract: Accurate prediction of crystal properties remains a key challenge in computational materials science.
arXiv:2509.05909v3 Announce Type: replace-cross Abstract: The reliable identification of magnetic ground states remains a major challenge in high-throughput materials databases, where density functio...