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cs.LG2026
tidyHEBO: Improving the Robustness of Heteroskedastic Evolutionary Bayesian Optimization
L. A. Zhukov, E. V. Shaburova, D. V. Antonets
Bayesian optimization is widely used for expensive black-box optimization problems. While methodological advances often focus on individual components, practical performance depend…
cs.LG2026
Hierarchy-Guided Topology Latent Flow for Molecular Graph Generation
Urvi Awasthi, Alexander Arjun Lobo, Leonid Zhukov
Generating chemically valid 3D molecules is hindered by discrete bond topology: small local bond errors can cause global failures (valence violations, disconnections, implausible r…
cs.LG2026
Property-Guided Molecular Generation and Optimization via Latent Flows
Alexander Arjun Lobo, Urvi Awasthi, Leonid Zhukov
Molecular discovery is increasingly framed as an inverse design problem: identifying molecular structures that satisfy desired property profiles under feasibility constraints. Whil…