Results 51 to 60 of about 224,938 (296)

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

Metabolic plasticity can amplify ecosystem responses to global warming

Nature Communications, 2022
Organisms can alter their physiological response to warming. Here, the authors show that the ability to raise metabolic rate following exposure to warming is inverse to body size and provide a mathematical model which estimates that metabolic plasticity ...
Rebecca L. Kordas, Samraat Pawar, Dimitrios-Georgios Kontopoulos, Guy Woodward, Eoin J. O’Gorman   +4 more
doaj   +1 more source

Limitations of Foundation Models in Energy Materials Simulations: A Case Study in Polyanion Sodium Cathode Materials

Advanced Intelligent Discovery, EarlyView.
Several simulation techniques are used to explore static and dynamic behavior in polyanion sodium cathode materials. The study reveals that universal machine learning interatomic potentials (MLIPs) struggle with system‐specific chemistry, emphasizing the need for tailored datasets.
Martin Hoffmann Petersen, Chiku Parida, Jonas Busk, Jin Hyun Chang, Arghya Bhowmik, Juan Maria Garcia Lastra   +5 more
wiley   +1 more source

Assessing metacognitive skills in waking and sleep: A psychometric analysis of the metacognitive, affective, cognitive experience (MACE) questionnaire [PDF]

, 2012
The Metacognition, Affective, Cognitive Experience (MACE) questionnaire was designed to assess metacognition across sleep and waking (Kahan & LaBerge, 1996). The present research evaluates the psychometric properties of the MACE.
Kahan, Tracey L., Sullivan, Kieran T.
core   +2 more sources

A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons

Advanced Intelligent Discovery, EarlyView.
We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam, Ogheneyoma Aghoghovbia, Mohammed Al‐Fahdi, Lingyu Kong, Victor Fung, Ming Hu   +5 more
wiley   +1 more source

Re-imaging the Environment [PDF]

, 2013
This paper represents a study of selected visualisation and investigative methods that facilitate the exploration and expression of human emotions and perceptions within real world environments during the design development stages of a project ...
Mace, Valerie
core  

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Six-month adherence to Statin use and subsequent risk of major adverse cardiovascular events (MACE) in patients discharged with acute coronary syndromes [PDF]

, 2017
Acknowledgements: The authors thank all participants who contributed to the study. Funding: CPACS-1 was funded by unrestricted educational grants from Guidant and Sanofi-Aventis, and grants from The Royal Australasian College of Physicians.
Gao, Runlin, Li, Min, Li, Shenshen, Li, Xian, Myint, Phyo Kyaw, Patel, Anushka, Sun, Yihong, Wu, Tao, Wu, Yangfeng, Xie, Gaoqiang, Yang, Xingzi   +10 more
core   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Cardiac safety of tiotropium in patients with cardiac events: a retrospective analysis of the UPLIFT® trial. [PDF]

, 2015
BackgroundTiotropium is an anticholinergic bronchodilator for symptom relief and reducing exacerbations with an established safety profile in patients with chronic obstructive pulmonary disease (COPD).
Decramer, Marc, Leimer, Inge, Metzdorf, Norbert, Tashkin, Donald P   +3 more
core   +1 more source