Results 91 to 100 of about 35,670 (188)

FastMDAnalysis: Software for Automated Analysis of Molecular Dynamics Trajectories. [PDF]

J Comput Chem
Aina A, Kwan D.
europepmc   +1 more source

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

Advanced 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, Xinyi Chen, Xu Ye, Yulin Yang, Bin Ai   +4 more
wiley   +1 more source

IRN2Vec: A representation learning model for road network intersections by integrating geospatial attributes and travel behaviors. [PDF]

PLoS One
Yang X.
europepmc   +1 more source

Revealing Protein–Protein Interactions Using a Graph Theory‐Augmented Deep Learning Approach

Advanced Intelligent Discovery, EarlyView.
This study presents a fast, cost‐efficient approach for classifying protein–protein interactions by integrating graph‐theory parametrization with deep learning (DL). Multiscale features extracted from graph‐encoded polarized‐light microscopy (PLM) images enable accurate prediction of binding strengths.
Bahar Dadfar, Gözde Kabay, Matthias Franzreb, Kody Whisnant, Nicholas A. Kotov, Joerg Lahann   +5 more
wiley   +1 more source

A Review of Topological Data Analysis and Topological Deep Learning in Molecular Sciences. [PDF]

J Chem Inf Model
Wee J, Jiang J.
europepmc   +1 more source

Harnessing Machine Learning to Understand and Design Disordered Solids

Advanced Intelligent Discovery, EarlyView.
This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley   +1 more source

From data to decisions: a modular platform for modelling and simulation of infectious disease diffusion in networks. [PDF]

BMC Med Inform Decis Mak
Branda F, Defilippo A, Lomoio U, Puccio B, Ciccozzi M, Scarpa F, Veltri P, Guzzi PH.   +7 more
europepmc   +1 more source

Noncommutative stable homotopy and stable infinity categories

, 2015
Mahanta, S.
core   +1 more source

Multi‐Property Machine Learning Models to Accelerate the Transition Toward Bio‐Based Emulsion Polymers

Advanced Intelligent Discovery, EarlyView.
A machine learning framework simultaneously predicts four critical properties of monomers for emulsion polymerization: propagation rate constant, reactivity ratios, glass transition temperature, and water solubility. These tools can be used to systematically identify viable bio‐based monomer pairs as replacements for conventional formulations, with ...
Kiarash Farajzadehahary, Nicholas Ballard   +1 more
wiley   +1 more source

Anatomical phenotyping and staging of brain arteriovenous malformations. [PDF]

Brain Commun
Beyersdorf B, Schwieger Y, Padevit L, Kulcsar Z, Germans MR, Regli L, Akeret K.   +6 more
europepmc   +1 more source