From the 1 of 10 linked papers with an AI index.
10 papers
From Global to Factor-Wise Expert Composition in Discrete Diffusion Models
Haozhe Huang, Yudong Xu, Abhijoy Mandal +1
The paper introduces FactorDiff, a method that breaks down generated samples into smaller factors (e.g., pixels) and dynamically routes each factor to the most suitable pre‑trained…
QPILOTS: Efficient Test-Time Q-Steering for Flow Policies
Yifan Ruan, Chenyang Cao, Andreas Burger +7
Flow-matching and diffusion policies are expressive action generators, but optimizing them with temporal-difference reinforcement learning (RL) remains difficult. Effective policy…
De novo molecular generation with optical property preconditioning at the token level
Haozhe Huang, Manuel Gonzalez Lastre, Hyun Suk Park +3
Designing OLED molecules with targeted optical properties remains challenging due to the scarcity of high-quality data and the limited reliability of conditional control in generat…
MÅLe-Î: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties
Andreas Burger, Luca Thiede, Abdulrahman Aldossary +4
Coupled-cluster (CC) theory is often considered the gold standard of quantum chemistry, but its high computational cost limits routine access to accurate energies, forces and respo…
Optimizing ground state preparation protocols with autoresearch
Luis Mantilla Calderón, Jérôme F. Gonthier, Ignacio Gustin +2
Artificial intelligent language-model based coding agents have significantly changed the way we interact with computers in our day-to-day, as it is common to use them to create, im…
Coupled Cluster con MÅLe: Molecular Orbital Learning for Neural Wavefunctions
Luca Thiede, Abdulrahman Aldossary, Andreas Burger +9
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupl…