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Enabling Automatic Differentiation with Mollified Graph Neural Operators

arXiv:2504.08277v2 Announce Type: replace Abstract: Physics-informed neural operators offer a powerful framework for learning solution operators of partial differential equations (PDEs) by combining data and physics losses. However, these physics losses rely on derivatives. Computing these derivatives remains challenging, with…

Steering Generative Models with Experimental Data for Protein Fitness Optimization

arXiv:2505.15093v2 Announce Type: replace-cross Abstract: Protein fitness optimization involves finding a protein sequence that maximizes desired quantitative properties in a combinatorially large design space of possible sequences. Recent advances in steering protein generative models (e.g., diffusion models and language models)…

A novel Information-Driven Strategy for Optimal Regression Assessment

arXiv:2510.14222v2 Announce Type: replace-cross Abstract: In Machine Learning (ML), a regression algorithm aims to minimize a loss function based on data. An assessment method in this context seeks to quantify the discrepancy between the optimal response for an input-output system…