Results 171 to 180 of about 3,335 (259)

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

AIChE 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, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source

Soliton structures and dynamical characteristics of fractional nonlinear waves in the classical Boussinesq framework. [PDF]

Sci Rep
Rimu NN, Islam MA, Dey P.
europepmc   +1 more source

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

AIChE 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, Chan Kim, Ji Hun Pak, Hain Lee, Jong Min Lee   +4 more
wiley   +1 more source

Optimising pandemic response through vaccination strategies using neural networks. [PDF]

Sci Rep
Zhai C, Chen P, Jin Z, Pitt D.
europepmc   +1 more source

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

AIChE 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, Artur M. Schweidtmann   +1 more
wiley   +1 more source

Mathematical modeling and analysis of a sex-structured syphilis model with control measures. [PDF]

BMC Public Health
Luo R, Celestine AB, Gümüş M, William OD, Emadifar H, Smerat A, Awasthi AK.   +6 more
europepmc   +1 more source

Physics‐encoded transfer learning for scale‐up modeling of CHO cell bioreactors

AIChE Journal, EarlyView.
Abstract Developing reliable predictive models for mammalian cell bioreactors, particularly Chinese hamster ovary (CHO) cultures widely used in biopharmaceutical manufacturing, remains challenging due to severe data scarcity in industrial‐scale reactors.
Muyang Li, Ming Xiao, Zhe Wu
wiley   +1 more source

Survey on mathematical modeling of infectious disease dynamics: insights and applications. [PDF]

BMC Infect Dis
Eshtewy NA, Forootani A, Sisi ZA.
europepmc   +1 more source

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

Limitations of Variational Laplace-Based Dynamic Causal Modelling for Multistable Cortical Circuits. [PDF]

Neuroinformatics
Asadpour A, Azimi A, Wong-Lin K.
europepmc   +1 more source