Results 211 to 220 of about 736,428 (286)

Gaussian process emulation for exploring complex infectious disease models. [PDF]

PLoS Comput Biol
Langmüller AM, Chandrasekher KA, Haller BC, Champer SE, Murdock CC, Messer PW.   +5 more
europepmc   +1 more source

Universally Accurate or Specifically Inadequate? Stress‐Testing General Purpose Machine Learning Interatomic Potentials

Advanced Intelligent Discovery, EarlyView.
We investigate MACE‐MP‐0 and M3GNet, two general‐purpose machine learning potentials, in materials discovery and find that both generally yield reliable predictions. At the same time, both potentials show a bias towards overstabilizing high energy metastable states. We deduce a metric to quantify when these potentials are safe to use.
Konstantin S. Jakob, Karsten Reuter, Johannes T. Margraf   +2 more
wiley   +1 more source

Evolutionary game analysis of strategic organizational knowledge synergy in collaborative innovation. [PDF]

Sci Rep
Tu X, Chen H.
europepmc   +1 more source

Named Entity Recognition Models for Machine Learning Interatomic Potentials: A User‐Centric Approach to Knowledge Extraction from Scientific Literature

Advanced Intelligent Discovery, EarlyView.
Named entity recognition pipeline for knowledge extraction from scientific literature. Machine learning interatomic potential (MLIP) is an emerging technique that has helped achieve molecular dynamics simulations with unprecedented balance between efficiency and accuracy. Recently, the body of MLIP literature has been growing rapidly, which propels the
Bowen Zheng, Grace X. Gu
wiley   +1 more source

When are novel methods for analyzing complex chemical mixtures in epidemiology beneficial? [PDF]

Environ Epidemiol
Wiecha N, Griffith E, Reich BJ, Hoppin JA.   +3 more
europepmc   +1 more source

Bayesian Optimization Guiding the Experimental Mapping of the Pareto Front of Mechanical and Flame‐Retardant Properties in Polyamide Nanocomposites

Advanced Intelligent Discovery, EarlyView.
Bayesian optimization enabled the design of PA56 system with just 8 wt% additives, achieving limiting oxygen index 30.5%, tensile strength 80.9 MPa, and UL‐94 V‐0 rating. Without prior knowledge, the algorithm uncovered synergistic effects between aluminum diethyl‐phosphinate and nanoclay.
Burcu Ozdemir, Miguel Hernández‐del‐Valle, Christina Schenk, De‐Yi Wang, Maciej Haranczyk   +4 more
wiley   +1 more source

NeoGuider: neoepitope prediction using advanced feature engineering. [PDF]

Genome Med
Zhao X, Wei L, Xie Z, Zhang X.
europepmc   +1 more source

The Challenge of Handling Structured Missingness in Integrated Data Sources

Advanced Intelligent Discovery, EarlyView.
As data integration becomes ever more prevalent, a new research question that emerges is how to handle missing values that will inevitably arise in these large‐scale integrated databases? This missingness can be described as structured missingness, encompassing scenarios involving multivariate missingness mechanisms and deterministic, nonrandom ...
James Jackson, Marius Hofert, Eleni‐Rosalina Andrinopoulou, Niels Hagenbuch, Sarah McGough, Chris Harbron, Robin Mitra   +6 more
wiley   +1 more source

Age-Related Changes in Default Mode Network in Autism Spectrum Disorder: Insights From Effective Connectivity. [PDF]

Hum Brain Mapp
Shafieizadegan S, Shayegh F, Amirfattahi R.   +2 more
europepmc   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source