4 papers
Modernizing HEBO: a robust Bayesian optimization baseline for practical heteroskedastic and non-stationary problems
L. A. Zhukov, E. V. Shaburova, D. V. Antonets
Bayesian optimization is increasingly used to guide data-efficient experimentation in chemistry, materials science, and related laboratory settings, but its practical performance d…
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…
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…
AI-Guided Discovery of Novel Ionic Liquid Solvents for Industrial CO2 Capture
Davide Garbelotto, Alexander Lobo, Urvi Awasthi +8
We present an AI-driven approach to discover compounds with optimal properties for CO2 capture from flue gas-refinery emissions' primary source. Focusing on ionic liquids (ILs) as…