arXiv:2511. 07836v4 Announce Type: replace-cross Abstract: The curse of dimensionality remains a persistent challenge in modern optimization problems.
By Julian Soltes
arXiv:2111. 10722v4 Announce Type: replace-cross Abstract: We propose a novel deterministic sampling method, EVI-MMD, to approximate a target distribution $\rho^*$ by minimizing the kernel discrepancy, also known as the Maximum Mean Discrepancy (MMD).
By Yindong Chen, Yiwei Wang, Lulu Kang, Chun Liu
The paper introduces a new Bayesian optimization approach tailored for generative models used in de novo discovery pipelines. By employing a linear surrogate model constrained to a spherical domain—where high‑dimensional latent vectors naturally concentrate—the authors derive nearly closed‑form solutions for both surrogate modeling and acquisition, achieving at least a 100‑fold speedup over existing methods. This acceleration enables Bayesian optimization to be used as a practical drop‑in component in pipelines that previously found it too slow to consider.
By Donney Fan, Colin Doumont, Aleksandra Kalisz, Paul Duckworth, Jacob R. Gardner, Henry Moss, Geoff Pleiss
arXiv:2606. 09949v1 Announce Type: cross Abstract: Data-driven PDE surrogates are trained with data produced by numerical PDE solvers.
By Pierre Cesar (DATAMOVE), Sofya Dymchenko (DATAMOVE), Abhishek Purandare (DATAMOVE), Bruno Raffin (DATAMOVE)
arXiv:2607. 08791v1 Announce Type: cross Abstract: Designing effective multi-objective Bayesian optimization (MOBO) algorithms requires balancing many interdependent design choices whose optimal configuration is problem-dependent and typically demands deep expertise.
By Georgios Laskaris, Reuben Brasher, Niki van Stein, Elena Raponi, Thomas B\"ack, Florian Neukart
HyperMC is a multi‑fidelity hyperparameter tuning framework for stochastic gradient Markov chain Monte Carlo (SGMCMC) that combines Hyperband-style resource allocation with kernel Stein discrepancy (KSD) evaluation. It uses successive‑halving brackets to explore a continuous hyperparameter space while progressively refining promising configurations within a fixed computational budget. Robust HyperMC further introduces global grid initialization and elite‑guided local refinement to reduce sensitivity to random candidate generation and noisy evaluations, and theoretical analysis shows that the successive‑halving component selects a near‑optimal configuration with high probability under suitable conditions.
By Ming Tan, Xiyun Jiao