arXiv Machine Learning

Density-Functional Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG

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.

arXiv Machine Learning
Jun 4

Derivative Informed Learning of Exchange-Correlation Functionals

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.

By Eike S. Eberhard, Luca A. Thiede, Abdul Aldossary, Andreas Burger, Nicholas Gao, Vignesh Bhethanabotla, Al\'an Aspuru-Guzik, Stephan G\"unnemann
arXiv Machine Learning
1d ago

When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?

arXiv:2608. 14875v1 Announce Type: cross Abstract: Machine-learned exchange-correlation functionals correct band gaps at near-semilocal cost, while density-functional tight binding reaches the $10^3$-$10^6$-atom regime; combining them assumes that a better parent yields a better parameterization, but we show it does not.

By Can Polat, Mustafa Kurban, Erchin Serpedin, Hasan Kurban
arXiv AI
Jun 17

PIVOT: Bridging Black-Scholes Implied-Volatility and Price Objectives via Differentiable J\"ackel Operator

arXiv:2606. 17065v1 Announce Type: cross Abstract: Modern option-learning systems operate in two coordinates: price space, where markets quote and no-arbitrage constraints are most naturally enforced, and implied volatility (IV) space, where volatility surfaces are smoothed, regularized, and evaluated.

By Raeid Saqur, Yannick Limmer, Anastasis Kratsios, Blanka Horvath, Hans Buehler
arXiv Machine Learning
Jul 24

An Analytically Trained Variational Surrogate for Quantum Phase Estimation on NISQ Hardware

arXiv:2607. 20943v1 Announce Type: cross Abstract: Quantum Phase Estimation (QPE) is a foundational algorithm for molecular ground-state energy estimation, but its deep circuit requirements make direct hardware execution impractical on Noisy Intermediate-Scale Quantum (NISQ) devices.

By Mousumi Kundu, Ashish Kumar Patra, Anurag K. S. V., Ruchika Bhat, Sai Shankar P., Alok Shukla, Jaiganesh G