arXiv:2607. 19519v1 Announce Type: cross Abstract: Most 3D properties relevant to molecular design, including free energies and shape descriptors, are $\textit{expectations}$ over the Boltzmann distribution over 3D configurations of a molecular graph.
By Selma Moqvist, Richard Beckmann, Ross Irwin, Roc\'io Mercado, Simon Olsson
arXiv:2602. 15648v2 Announce Type: replace Abstract: Inverse design problems are common in engineering and materials science.
By Jens U. Kreber, Christian Wei{\ss}enfels, Joerg Stueckler
arXiv:2610.22763v1 Announce Type: new
Abstract: Bayesian optimization (BO) over discrete spaces is challenging due to missing gradients and the sparsity of valid solutions. Latent-space BO sidesteps...
By Tommaso Ancilli, Thomas Wedenig, Henry Moss, Robert Peharz
arXiv:2607. 23480v1 Announce Type: new Abstract: Variational autoencoders (VAEs) transform high-dimensional, often noisy data into a compact latent representation, making downstream optimization more tractable.
By Ye Shi
SABLE is a Bayesian optimisation method designed for high‑dimensional latent spaces where the latent dimension far exceeds the evaluation budget. It uses a Bayesian affine surrogate that decomposes each query into an in‑span component optimized by expected improvement and an off‑span component governed by a scalar norm, with a finite‑horizon schedule to avoid under‑exploration. A recompression scheme reduces the number of pseudo‑observations to ≠O(M), keeping refitting costs manageable while achieving high sample efficiency and rapid decision times on synthetic and latent‑space optimisation tasks.
By Erik Bodin, Lisa Maria Kreusser, Donney Fan, Henry Moss, Geoff Pleiss, Nicolas Durrande
arXiv:2609. 22752v1 Announce Type: new Abstract: Diffusion models have demonstrated strong power in generative modeling tasks across multiple domains, exhibiting a remarkable capability of learning complex distributions from samples.
By Yang Hu, Na Li