Interpretable Sensor Change Detection via Conditional Cauchy-Schwarz Divergence. [PDF]
Sensors (Basel)Wang W, Shen Y, Ni Y, Wu W.
europepmc +1 more source
Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation
Advanced Intelligent Discovery, EarlyView.We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley +1 more source
Optimizing genomic selection models for wheat breeding under contrasting water regimes in a mediterranean environment. [PDF]
Plant MethodsYannam VRR, Lopes MS, Soriano JM.
europepmc +1 more source
Reproducing Kernel Methods for Solving Inverse Problems [PDF]
Journal of Applied & Computational Mathematics, 2012 openaire +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 +4 more
wiley +1 more source
A Theory-Guided Machine Learning and Molecular Dynamics Approach for Characterizing Fast-Curing Polyurethane Systems. [PDF]
Polymers (Basel)Wang L +6 more
europepmc +1 more source
Advanced Experiment Design Strategies for Drug Development
Advanced Intelligent Discovery, EarlyView.Wang et al. analyze 592 drug development studies published between 2020 and 2024 that applied design of experiments methodologies. The review surveys both classical and emerging approaches—including Bayesian optimization and active learning—and identifies a critical gap between advanced experimental strategies and their practical adoption in ...
Fanjin Wang +3 more
wiley +1 more source
Stability and Inference of the Euler Characteristic Transform. [PDF]
Discrete Comput GeomMarsh L, Beers D.
europepmc +1 more source
A Generalized Framework for Data‐Efficient and Extrapolative Materials Discovery for Gas Separation
Advanced Intelligent Discovery, EarlyView.This study introduces an iterative supervised machine learning framework for metal‐organic framework (MOF) discovery. The approach identifies over 97% of the best performing candidates while using less than 10% of available data. It generalizes across diverse MOF databases and gas separation scenarios.
Varad Daoo, Jayant K. Singh
wiley +1 more source
Marginally Interpretable Spatial Logistic Regression With Bridge Processes. [PDF]
Stat MedLee CJ, Dunson DB.
europepmc +1 more source