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.
By Danish Khan, Maurice D. Hanisch, Nikolai Argatoff, Evan Xie, Sandeep Sharma, Anima Anandkumar
arXiv:2603. 11249v4 Announce Type: replace Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering.
By Karim K. Ben Hicham, Moreno Ascani, Jan G. Rittig, Alexander Mitsos
arXiv:2604. 09320v2 Announce Type: replace-cross Abstract: Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks.
By Siqi Chen, Zhiqiang Wang, Yili Shen, Xianqi Deng, Xi Cheng, Cheng-Wei Ju, Jun Yi, Guo Ling, Dieaa Alhmoud, Hui Guan, Zhou Lin
The paper demonstrates that long‑time stochastic dynamics can be predicted using generative diffusion models trained only on configuration pairs separated by a short, fixed time lag, without requiring the underlying equations of motion. Applied to two‑dimensional Model B and driven colloids in a periodic optical potential, the learned transition kernels accurately reproduce dynamic critical scaling, self‑similar coarsening, and experimental observables such as particle current and mean passage time, even on larger lattices and unseen initial conditions. This shows that short‑time observations contain sufficient information to forecast emergent non‑equilibrium behavior over extended periods.
By Yang-yang Tan, Jinyang Li, Lingxiao Wang
arXiv:2607. 10887v1 Announce Type: cross Abstract: Machine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT).
By Jan Eckwert, Julija Zavadlav
The paper introduces a deep variational framework (DVF) for computing stable configurations of confined smectic liquid crystals using a modified Landau–de Gennes model. By representing orientational and positional order parameters on a regular reference domain and incorporating physical confinement through coordinate mappings, the DVF overcomes spectral bias with a warmup penalty, enabling robust recovery of oscillatory smectic states. The method reproduces known smectic‑A defect structures, predicts new layer morphologies in various confinement geometries, and even forecasts a chevron‑like smectic‑C state on a tangent‑anchored sphere.
By Yuchen Xie, Baoming Shi, Yucen Han, Lei Zhang