activity
20232026
most citedUncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials

51 citations · 56 across the 13 of their papers we have counts for

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7 papers · 1 filter

cs.LG2026

Logical Guidance for the Exact Composition of Diffusion Models

Francesco Alesiani, Jonathan Warrell, Tanja Bien +3

We propose LOGDIFF (Logical Guidance for the Exact Composition of Diffusion Models), a guidance framework for diffusion models that enables principled constrained generation with c…

cs.LG2025

Variational Kolmogorov-Arnold Network

Francesco Alesiani, Henrik Christiansen, Federico Errica

Kolmogorov-Arnold Networks (KANs) offer a theoretically grounded alternative to multi-layer perceptrons by representing multivariate functions as compositions of univariate basis f…

cs.LG2025

Geometric Kolmogorov-Arnold Superposition Theorem

Francesco Alesiani, Takashi Maruyama, Henrik Christiansen +1

The Kolmogorov-Arnold Theorem (KAT), or more generally, the Kolmogorov Superposition Theorem (KST), establishes that any non-linear multivariate function can be exactly represented…

cs.LG2025

Adaptive Width Neural Networks

Federico Errica, Henrik Christiansen, Viktor Zaverkin +2

For almost 70 years, researchers have typically selected the width of neural networks' layers either manually or through automated hyperparameter tuning methods such as grid search…

cs.LG2024

Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing

Viktor Zaverkin, Francesco Alesiani, Takashi Maruyama +5

The ability to perform fast and accurate atomistic simulations is crucial for advancing the chemical sciences. By learning from high-quality data, machine-learned interatomic poten…

cs.LG2023★ 1 cited

Adaptive Message Passing: A General Framework to Mitigate Oversmoothing, Oversquashing, and Underreaching

Federico Errica, Henrik Christiansen, Viktor Zaverkin +3

Long-range interactions are essential for the correct description of complex systems in many scientific fields. The price to pay for including them in the calculations, however, is…

cs.LG2023

Continual Invariant Risk Minimization

Francesco Alesiani, Shujian Yu, Mathias Niepert

Empirical risk minimization can lead to poor generalization behavior on unseen environments if the learned model does not capture invariant feature representations. Invariant risk…