Results 31 to 40 of about 10,836 (207)

A multiscale Bayesian optimization framework for process and material codesign

AIChE Journal, EarlyView.
Abstract The simultaneous design of processes and enabling materials such as solvents, catalysts, and adsorbents is challenging because molecular‐ and process‐level decisions are strongly interdependent. Sequential approaches often yield suboptimal results since improvements in material properties may not translate into superior process performance. We
Michael Baldea
wiley   +1 more source

Trust‐region filter algorithms utilizing Hessian information for gray‐box optimization

AIChE Journal, EarlyView.
Abstract Optimizing industrial processes often involves gray‐box models that couple algebraic glass‐box equations with black‐box components lacking analytic derivatives. Such systems challenge derivative‐based solvers. The classical trust‐region filter (TRF) algorithm provides a robust framework but requires extensive parameter tuning and numerous ...
Gul Hameed, Tao Chen, Antonio del Rio Chanona, Lorenz T. Biegler, Michael Short   +4 more
wiley   +1 more source

Staged Diversity‐Constrained Machine Learning for High‐Dimensional Reaction Condition Optimization

Angewandte Chemie, EarlyView.
Staged diversity‐constrained modeling enables efficient navigation of high‐dimensional reaction spaces, validated on cross‐coupling HTE data and applied to ruthenium‐catalyzed meta‐C─H functionalization. ABSTRACT Optimizing reaction conditions in high‐dimensional chemical spaces remains a central challenge in modern synthesis.
Shu‐Wen Li, Shan Chen, João C. A. Oliveira, Shuo‐Qing Zhang, Lutz Ackermann, Xin Hong   +5 more
wiley   +2 more sources

Inverse Design of Alloys via Generative Algorithms: Optimization and Diffusion within Learned Latent Space

Advanced Intelligent Discovery, EarlyView.
This work presents a novel generative artificial intelligence (AI) framework for inverse alloy design through operations (optimization and diffusion) within learned compact latent space from variational autoencoder (VAE). The proposed work addresses challenges of limited data, nonuniqueness solutions, and high‐dimensional spaces.
Mohammad Abu‐Mualla, Ellis Crabtree, Fredrick Michael, Yayue Pan, Jida Huang   +4 more
wiley   +1 more source

Toward Knowledge‐Guided AI for Inverse Design in Manufacturing: A Perspective on Domain, Physics, and Human–AI Synergy

Advanced Intelligent Discovery, EarlyView.
This perspective highlights how knowledge‐guided artificial intelligence can address key challenges in manufacturing inverse design, including high‐dimensional search spaces, limited data, and process constraints. It focused on three complementary pillars—expert‐guided problem definition, physics‐informed machine learning, and large language model ...
Hugon Lee, Hyeonbin Moon, Junhyeong Lee, Seunghwa Ryu   +3 more
wiley   +1 more source

Factorization Machine‐Based Active Learning for Functional Materials Design with Optimal Initial Data

Advanced Intelligent Discovery, EarlyView.
This work investigates the optimal initial data size for surrogate‐based active learning in functional material optimization. Using factorization machine (FM)‐based quadratic unconstrained binary optimization (QUBO) surrogates and averaged piecewise linear regression, we show that adequate initial data accelerates convergence, enhances efficiency, and ...
Seongmin Kim, In‐Saeng Suh
wiley   +1 more source

Factorization Machine with Iterative Quantum Reverse Annealing: A Python Package for Batch Black‐Box Optimization With Reverse Quantum Annealing

Advanced Intelligent Discovery, EarlyView.
Factorization machine with iterative quantum reverse annealing (FMIRA) leverages quantum reverse annealing to perform batch black‐box optimization. Factorization machine with quantum annealing (FMQA) is a widely used python package for solving black‐box optimization problems using D‐Wave quantum annealers.
Andrejs Tučs, Ryo Tamura, Koji Tsuda
wiley   +1 more source

AI Guided Protein Design for Next‐Generation Autogenic Engineered Living Materials

Advanced Intelligent Systems, EarlyView.
Autogenic engineered living materials (ELMs) integrate biology and materials science to create self‐regenerating and self‐healing materials. This perspective highlights emerging strategies in protein engineering and AI‐guided de novo design to expand the capabilities of autogenic ELMs.
Hoda M. Hammad, Anna M. Duraj‐Thatte
wiley   +1 more source

Bayesian Optimisation for the Experimental Sciences: A Practical Guide to Data‐Efficient Optimisation of Laboratory Workflows

Advanced Intelligent Systems, EarlyView.
This study provides an introduction to Bayesian optimisation targeted for experimentalists. It explains core concepts, surrogate modelling, and acquisition strategies, and addresses common real‐world challenges such as noise, constraints, mixed variables, scalability, and automation.
Chuan He, Martin Singull, T. Jesper Jacobsson   +2 more
wiley   +1 more source

Artificial Intelligence for Multiscale Modeling in Solid‐State Physics and Chemistry: A Comprehensive Review

Advanced Intelligent Systems, EarlyView.
This review explores the transformative impact of artificial intelligence on multiscale modeling in materials research. It highlights advancements such as machine learning force fields and graph neural networks, which enhance predictive capabilities while reducing computational costs in various applications.
Artem Maevskiy, Vitalii Kapitan, Andrey Ustyuzhanin   +2 more
wiley   +1 more source