Results 181 to 190 of about 22,620 (225)

Automated generative process synthesis via transformer‐based dual‐loop simulation and optimization

open access: yesAIChE Journal, EarlyView.
Abstract This study presents a novel framework for automated generative process synthesis, addressing the complexity of simultaneously optimizing discrete topologies and continuous operating variables. To overcome conventional superstructure limitations, we propose a dual‐loop architecture integrating generative transformers with rigorous process ...
Yeong Woo Son   +4 more
wiley   +1 more source

Population balance modeling and digital design of degree of agglomeration in industrial crystallization

open access: yesAIChE Journal, EarlyView.
Abstract This study presents a coupled population balance model (PBM) for describing the degree‐of‐agglomeration (DoA) in crystallization by independently tracking total particle and agglomerate number densities. Applied to an industrial active pharmaceutical ingredient, the model outperformed bridge‐counting methods and accurately captured DoA trends ...
Yung‐Shun Kang   +6 more
wiley   +1 more source

Universally Accurate or Specifically Inadequate? Stress‐Testing General Purpose Machine Learning Interatomic Potentials

open access: yesAdvanced Intelligent Discovery, EarlyView.
We investigate MACE‐MP‐0 and M3GNet, two general‐purpose machine learning potentials, in materials discovery and find that both generally yield reliable predictions. At the same time, both potentials show a bias towards overstabilizing high energy metastable states. We deduce a metric to quantify when these potentials are safe to use.
Konstantin S. Jakob   +2 more
wiley   +1 more source

Large Language Model in Materials Science: Roles, Challenges, and Strategic Outlook

open access: yesAdvanced Intelligent Discovery, EarlyView.
Large language models (LLMs) are reshaping materials science. Acting as Oracle, Surrogate, Quant, and Arbiter, they now extract knowledge, predict properties, gauge risk, and steer decisions within a traceable loop. Overcoming data heterogeneity, hallucinations, and poor interpretability demands domain‐adapted models, cross‐modal data standards, and ...
Jinglan Zhang   +4 more
wiley   +1 more source

The Challenge of Handling Structured Missingness in Integrated Data Sources

open access: yesAdvanced Intelligent Discovery, EarlyView.
As data integration becomes ever more prevalent, a new research question that emerges is how to handle missing values that will inevitably arise in these large‐scale integrated databases? This missingness can be described as structured missingness, encompassing scenarios involving multivariate missingness mechanisms and deterministic, nonrandom ...
James Jackson   +6 more
wiley   +1 more source

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