Portfolio-Based Constrained Multi-Objective Bayesian Optimization for Materials Design

arXiv:2609.19550 · cond-mat.mtrl-sci, stat.ML · Submitted 2026-09-17 · Read on arXiv

cond-mat.mtrl-sci, stat.ML

Submitted: 2026-09-17

Updated: 2026-09-17

Code: https://github.com/sushant-ksinha/PCMOBO

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Bayesian Optimization — 32× in this paper · explained in 3 episodes
• Benchmark — 17× in this paper · explained in 2 episodes
• Arbiter — 15× in this paper · explained in 1 episode
• Acquisition Function — 14× in this paper · explained in 1 episode
• Multi-objective Optimization — 4× in this paper · explained in 4 episodes
• Sparsity — 4× in this paper · explained in 4 episodes
• Consistency — 3× in this paper · explained in 3 episodes
• Robustness — 3× in this paper · explained in 5 episodes
• Action Space — 2× in this paper · explained in 1 episode
• Active Learning — 2× in this paper · explained in 6 episodes
• Agentic Framework — 2× in this paper · explained in 6 episodes
• Large Language Model (LLM) — 2× in this paper · explained in 3 episodes
• Regret — 2× in this paper · explained in 3 episodes
• Trace — 2× in this paper · explained in 2 episodes
• Adam — 1× in this paper · explained in 2 episodes
• Agentic Controller — 1× in this paper · explained in 1 episode
• Failure Modes — 1× in this paper · explained in 3 episodes
• Sample Efficiency — 1× in this paper · explained in 4 episodes

Sources

• An Entropy Search Portfolio for Bayesian Optimization
• Adaptive Acquisition Selection for Bayesian Optimization with Large Language Models
• ReAct: Synergizing Reasoning and Acting in Language Models
• Bayesian Optimization with Unknown Constraints
• BoTorch: A Framework for Efficient Monte-Carlo Bayesian Optimization
• Portfolio Allocation for Bayesian Optimization

Related papers

• Mode-selective electron-phonon coupling drives charge density waves in the kagome metals YRu 3 Si 2 and LaRu 3 Si 2
• Restoring the Surface Magnetic Gap in MnBi 2 Te 4
• ATLAS: A Foundation Neural Sampler for Amorphous Materials
• A Generalizable Machine Learning Framework for Half-Heusler Thermoelectrics
• Nonlinear dynamics in magnonic Fabry-P' e rot resonators: Low-power neuron-like activation and transmission suppression
• AES-Debye: an Accurate, Efficient, and Scalable Engine for Debye Scattering Calculations