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
Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with the increasing cost and limited generalization of...
arXiv:2609.16527v1 Announce Type: cross
Abstract: Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with...
By Michael Hanna, Julian Cremer, Zekiye Erarslan, Leonardo Medrano Sandonas
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.
By Beom Seok Kang, Vignesh C. Bhethanabotla, Amin Tavakoli, Maurice D. Hanisch, Arimitsu Horikawa-Strakovsky, Miguel Nouman, Danish Khan, William A. Goddard III, Anima Anandkumar
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.
By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik
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...
By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik
arXiv:2606. 30170v1 Announce Type: cross Abstract: Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets.
By Matthias Blaschke, Daniel Kienzle, Zsuzsanna Koczor-Benda, Julian Lorenz, Rainer Lienhart, Fabian Pauly
arXiv:2510. 08906v2 Announce Type: replace-cross Abstract: Training set sampling methods are used to improve model performance and lower data costs in machine learning problems relevant to chemistry.
By Morris Trestman, Stefan Gugler, Felix A. Faber, O. A. von Lilienfeld
arXiv:2606. 17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling.
By Wang Rui, Liu Dinghao
The paper presents a closed‑loop molecule generation pipeline that iteratively retrains on new quantum‑chemical simulation data, overcoming limitations of static generative models. This approach produces molecules whose properties extend up to 0.44 standard deviations beyond the training set and improves out‑of‑distribution classification accuracy by 79%. By conditioning on thermodynamic stability during the loop, the method yields a 3.5‑fold increase in the proportion of stable, potentially synthesizable molecules.
By Evan R. Antoniuk, Peggy Li, Nathan Keilbart, Stephen Weitzner, Bhavya Kailkhura, Anna M. Hiszpanski
arXiv:2606. 30687v1 Announce Type: cross Abstract: Diffusion models are increasingly utilized for modeling molecular structures and conformational ensembles, yet the thermodynamic meaning of their learned representations and scores remains elusive.
By Wenjie Xi
The paper introduces SO(3) Equivariant Neural Kalman Networks (SENK), a model that predicts vibrational spectra by cascading an equivariant transformer backbone, an Equivariant Neural Kalman bridge, and an NBO-informed electronic-prior pathway. SENK improves accuracy over DetaNet on QM9S and QMe14S datasets while maintaining full-spectrum IR and Raman fidelity from small molecules to drug-like systems. It also remains stable and selectively enhances spectrally sensitive features in biomolecular systems with complex stereoelectronic effects, enabling transferable vibrational spectroscopy across diverse molecular materials.
By Zetong Li, Zhuosong Xie, Hengyu Fan, Jiaao Yu, Qiyao Hua, Zheng Lu, Liming Xu, Juanni Wu, Honglin Li