Results 151 to 160 of about 5,465 (262)

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

open access: yesAIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim   +2 more
wiley   +1 more source

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

GraphRAG for engineering diagrams: ChatP&ID enables LLM interaction with P&IDs

open access: yesAIChE Journal, EarlyView.
Abstract Piping and Instrumentation Diagrams (P&IDs) are central to process engineering workflows, yet extracting information from them remains a tedious and time‐consuming task. This work introduces ChatP&ID, a framework enabling natural‐language interaction with smart P&IDs through Graph Retrieval‐Augmented Generation (GraphRAG), to our knowledge ...
Achmad Anggawirya Alimin   +1 more
wiley   +1 more source

Solid particles focusing, orienting, and de‐focusing in planar Poiseuille flow

open access: yesAIChE Journal, EarlyView.
Abstract Three‐dimensional, time‐dependent lattice‐Boltzmann simulations of neutrally buoyant particles in planar Poiseuille flow have been performed. The particles are spherical or cylindrical (the latter with a length over diameter ratios in the range 1/3 to 2) and have volume fraction ranging from virtually zero (one particle) to 0.15. The channel's
J. J. Derksen
wiley   +1 more source

A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons

open access: yesAdvanced Intelligent Discovery, EarlyView.
We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam   +5 more
wiley   +1 more source

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