7 papers
Learning Inter-Atomic Potentials without Explicit Equivariance
Ahmed A. Elhag, Arun Raja, Alex Morehead +6
Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-t…
ResCP: Reservoir Conformal Prediction for Time Series Forecasting
Roberto Neglia, Andrea Cini, Michael M. Bronstein +1
Conformal prediction offers a powerful framework for building distribution-free prediction intervals for exchangeable data. Existing methods that extend conformal prediction to seq…
Carré du champ flow matching: better quality-generalisation tradeoff in generative models
Jacob Bamberger, Iolo Jones, Dennis Duncan +3
Deep generative models often face a fundamental tradeoff: high sample quality can come at the cost of memorisation, where the model reproduces training data rather than generalisin…
Progressive Inference-Time Annealing of Diffusion Models for Sampling from Boltzmann Densities
Tara Akhound-Sadegh, Jungyoon Lee, Avishek Joey Bose +7
Sampling efficiently from a target unnormalized probability density remains a core challenge, with relevance across countless high-impact scientific applications. A promising appro…
Over-squashing in Spatiotemporal Graph Neural Networks
Ivan Marisca, Jacob Bamberger, Cesare Alippi +1
Graph Neural Networks (GNNs) have achieved remarkable success across various domains. However, recent theoretical advances have identified fundamental limitations in their informat…
Drag-and-Drop LLMs: Zero-Shot Prompt-to-Weights
Zhiyuan Liang, Dongwen Tang, Yuhao Zhou +11
Modern Parameter-Efficient Fine-Tuning (PEFT) methods such as low-rank adaptation (LoRA) reduce the cost of customizing large language models (LLMs), yet still require a separate o…