arXiv:2606. 00401v1 Announce Type: cross Abstract: Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies.
arXiv:2606. 28911v1 Announce Type: new Abstract: Machine-learned (ML) operator models can be trained to predict density functional theory (DFT) Hamiltonian/density matrices at significantly reduced computational cost, thus extending electronic-structure calculations to previously unfeasible scales.
arXiv:2606. 17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling.
arXiv:2510. 14217v2 Announce Type: replace Abstract: The spectral properties of feature embeddings offer critical insights into model generalization and representation quality.
arXiv:2507.09001v4 Announce Type: replace-cross Abstract: Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham densi...
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.
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 Gaussian Splatting for Density Functional Theory (GS‑DFT), a method that represents molecular orbitals as a cloud of Gaussians optimized via gradient descent. GS‑DFT replaces fixed atom‑centered basis sets with an adaptive, differentiable orthogonalization and efficient two‑electron integral evaluation, achieving accuracy comparable to large conventional bases with far fewer parameters. The solver scales quadratically with cloud size, enabling simulations of up to 2,742 atoms on a single four‑GPU node at triple‑zeta precision.
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.
BOOM is a new benchmark for evaluating out‑of‑distribution (OOD) molecular property predictions in machine learning. It provides chemically‑informed tests across common property prediction tasks and assesses over 150 model‑task combinations. The study shows that current models, including chemical foundation models, struggle to generalize OOD, with the best model still exhibiting three times higher error than in‑distribution predictions.
The paper presents a neural operator that learns the Kohn–Sham map, directly predicting electron density from the Kohn–Sham potential without orbital diagonalization. Using a domain‑invariant SE(3)‑equivariant Fourier neural operator trained on 8,504 molecules and solids, the model achieves quasi‑linear scaling self‑consistent field (SCF) convergence across diverse systems—including organic molecules, insulators, and metals—while reproducing Kohn–Sham DFT accuracy for densities, spectra, and structural observables. This enables large‑scale simulations, such as magnesium dislocation densities with 82,500 valence electrons, on a single GPU.
The paper investigates whether machine learning models can uncover physical patterns in atomistic data without relying on traditional physics-based inductive biases such as geometric locality or graph structures. By training a general-purpose architecture on molecular simulation data, the authors demonstrate that the model autonomously learns interatomic interaction strengths resembling classical electrostatics and identifies interaction cutoffs aligned with established physical models. The study also reports predictable neural scaling behavior and competitive accuracy on certain metrics compared to physics-informed architectures, suggesting that explicit priors may only be necessary when empirically justified.
arXiv:2607. 03787v1 Announce Type: new Abstract: Accurately modeling biomolecular interactions is a central bottleneck in biology and therapeutic discovery.