arXiv:2606. 04279v1 Announce Type: new Abstract: Machine-learned (ML) exchange-correlation (XC) functionals aim to replace human-designed density functional approximations by learning directly from reference data, but they still do not consistently outperform traditional $\mathcal{O}(N^4)$-scaling hybrid functionals.
arXiv:2607. 05559v1 Announce Type: new Abstract: Foundation machine learning force fields (MLFFs) such as MACE-MP-0 and UMA cover broad chemical space at near density functional theory (DFT) accuracy.
arXiv:2606. 14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve.
arXiv:2607. 23404v1 Announce Type: new Abstract: Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core.
arXiv:2605. 06215v2 Announce Type: replace-cross Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality of the on-top functional being a key determinant of its predictive accuracy.
arXiv:2607. 23346v1 Announce Type: new Abstract: Modern deep neural networks are potent catalysts for scientific and industrial impact, yet excessive parameter counts impede deployment in low-compute settings such as hospital equipment and energy infrastructure.
arXiv:2607. 15291v1 Announce Type: cross Abstract: We develop a physics-informed neural network (PINN) framework for nonlocal partial differential equations arising in dynamic density functional theory (DDFT).
arXiv:2606. 25971v1 Announce Type: new Abstract: Modern neural network training relies on optimizers such as Adam and Muon which act on each weight matrix as a single object.
arXiv:2608. 16080v1 Announce Type: new Abstract: Thermal-aware optimization of multi-die 3D integrated circuits evaluates many designs, each a costly heat-equation solve.
arXiv:2606. 06827v1 Announce Type: new Abstract: Transfer in coordinate networks is often measured by warm-start gain, but whether that gain reflects source-specific structure or generic weight reuse is less clear.
arXiv:2509. 09371v2 Announce Type: replace-cross Abstract: Distributionally robust optimization (DRO) protects statistical learning against distributional shifts by optimizing the worst-case performance over a set of perturbed distributions.
arXiv:2606. 00794v1 Announce Type: cross Abstract: Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials.
arXiv:2608. 06536v1 Announce Type: cross Abstract: Nonadiabatic dynamics needs an excited-state gradient and an interstate nonadiabatic coupling matrix element (NACME) at every nuclear geometry, and a double-hybrid functional's accuracy has been unavailable for the coupling.