Results 241 to 250 of about 7,883,935 (303)

A unified framework for molecular property prediction based on hierarchical multi-granularity molecular representation learning. [PDF]

Bioinformatics
Zhao X, Chen X, Wang Y, An Y, Zhao H.
europepmc   +1 more source

Machine Learning‐Supported Analysis for Predicting and Visualizing Nonlinear Relationships Between Material Properties in Electroplated Chromium Layers

Advanced Engineering Materials, EarlyView.
This study applies machine learning regression to predict chromium layer thickness in decorative trivalent chromium electroplating, using 441 experiments from laboratory‐scale (1L) and pilot‐scale (14L) setups. Tree‐based models, particularly CatBoost, outperformed linear regression by capturing nonlinear parameter interactions (R2$R^2$ up to 0.77 ...
Christoph Baumer, Christopher Mai, Luca Eisentraut, Andreas Bund, Ricardo Buettner   +4 more
wiley   +1 more source

Graph-based drug-target interaction modeling: from representation learning to output-driven drug discovery. [PDF]

Brief Bioinform
Nguyen T, To HM, Nguyen DA, Trieu D, Nguyen G.   +4 more
europepmc   +1 more source

A Practical Noise2Noise Denoising Pipeline for High‐Throughput Raman Spectroscopy

Advanced Engineering Materials, EarlyView.
A lightweight and reproducible denoising pipeline for high‐throughput Raman spectroscopy is introduced, based on a 1D convolutional autoencoder trained with a Noise2Noise strategy. Using only repeated short‐exposure acquisitions, the method suppresses stochastic noise without reference spectra, enabling reliable spectral reconstruction while preserving
David Martin‐Calle, Cesar Alvarez‐Llamas, Vincent Motto‐Ros, Christophe Dujardin, Jérémie Margueritat, David Rodney   +5 more
wiley   +1 more source

A Multimodal Representation Learning Framework for Molecular Graph and NMR Spectrum Alignment. [PDF]

Entropy (Basel)
Li X, Wang X, Liu ZM, Liu JB, Huang X.
europepmc   +1 more source

New AI‐Assisted Approach for Expanding the Solution Space: Application to Lattice Structure Design

Advanced Engineering Materials, EarlyView.
This work introduces an innovative framework for designing structured materials by ex panding the design space through reparameterization of qualitative variables into continuous structural descriptors. Combined with machine‐learning‐based prediction and multi‐objective optimization, the approach enables the discovery of novel lattice architectures ...
G. H. Gahimbare, Y. Beideler, D. Chune, R. De Guio, T. Roland, H. Chibane   +5 more
wiley   +1 more source

A tri-modal contrastive learning framework for protein representation learning. [PDF]

Cell Rep Methods
Zhang L, Guo H, Schaffer L, Ko YS, Singh D, Rahmani H, Grotjahn D, Villa E, Gilson M, Wang W, Ideker T, Xing E, Xie P.   +12 more
europepmc   +1 more source

DigiChrom: A Domain Ontology for Semantic Representation of Trivalent Chromium Platings and Its Large Language Model‐Based Alignment With Multiple Mid‐Level Ontologies

Advanced Engineering Materials, EarlyView.
Digitalizing electroplating requires both domain knowledge and interoperability. This work introduces PlatOn, a domain ontology for trivalent chromium plating and coating characterization, and a hybrid pipeline that aligns it to a mid‐level reference ontology by combining eight similarity metrics with language model reasoning. Expert‐validated mappings
Janik Harter, Elena Garcia Trelles, Christoph Schweizer, Thomas Seifert, Christoph Baumer, Mahmoud Elkady, Katja Feige, Daniel Grimme, Edgar Hoffmann, Andreas Waibel, Anke Walter   +10 more
wiley   +1 more source

Inferring circRNA-Disease Associations via Sparse Topological Representation Learning and Dual-View Decoding. [PDF]

Int J Mol Sci
Liu CC, Wei MM, Lu MS, Wang L.
europepmc   +1 more source

OntOMat: Toward Ontology‐Based Product and Process Design Engineering and Optimization Solutions Fueling Circular Value Chains

Advanced Engineering Materials, EarlyView.
The OntOMat ontology establishes a structured framework for polymer matrix fiber reinforced composite materials, integrating manufacturing processes, characterization methods, and multiscale design through the VDI/VDE 3682 formalized process description standard.
Nicolas Christ, Jörg Hohe, Martin Kördel, Michael Giese, Niklas Toffert, Christian Seidel, Olaf Rehme, Patrik Schneider, Oliver Focke, Elie Abi Aoun, Claas Falldorf, Beñat Gutierrez, Alexandra Kühn, Sven Torstrick-von der Lieth, Christoph Herden, Erik Johannsen, Jan‐Uwe R. Schmidt, Felix Winkelmann, Andreas Schott, Daniel Schott   +19 more
wiley   +1 more source