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
Aug 18

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
Aug 20

Cacheable by Design? Training Mixture-of-Experts Routers for Locality Against the Edge Memory-Bandwidth Wall: A Pre-Registered Negative Result with a Systems Measurement Study

The paper investigates whether training Mixture-of-Experts (MoE) routers can improve memory‑bandwidth locality on consumer GPUs. Using a new zero‑surgery telemetry tool, the authors measure that a large Qwen3‑235B model is bottlenecked by disk‑based expert access, and that an LRU cache can serve a majority of requests. They pre‑register experiments training 137 M‑parameter MoE models with locality‑aware losses, finding that while cache misses can drop up to 60 % (99 % static‑pin hit rate), every configuration fails to meet a strict 1 % perplexity threshold, indicating a tight coupling between cache efficiency and model quality.

By Shriniwas Ramesh Suram
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