Results 141 to 150 of about 15,459,849 (275)

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

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

The Interoperability Challenge in DFT Workflows Across Implementations

Advanced Intelligent Discovery, EarlyView.
Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen, Tushar Singh Thakur, Manuel Dillenz, Johan M. Carlsson, Celso R. C. Rêgo, Eibar Flores, Hamidreza Hajiyani, Felix Hanke, Juan María García Lastra, Wolfgang Wenzel, Nicola Marzari, Tejs Vegge, Giovanni Pizzi, Ivano E. Castelli   +13 more
wiley   +1 more source

AI‐Guided Co‐Optimization of Advanced Field‐Effect Transistors: Bridging Material, Device, and Fabrication Design

Advanced Intelligent Discovery, EarlyView.
This article outlines how artificial intelligence could reshape the design of next‐generation transistors as traditional scaling reaches its limits. It discusses emerging roles of machine learning across materials selection, device modeling, and fabrication processes, and highlights hierarchical reinforcement learning as a promising framework for ...
Shoubhanik Nath, Shauryaraj K. Jilkar, Aditya Udgaonkar, Yu (Joe) Lu, Ali Mesbah   +4 more
wiley   +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

Generalized valences and oxidation scores for solids. [PDF]

Chem Sci
Reitz LS, Müller PC, Dronskowski R.
europepmc   +1 more source

A Critical Assessment of Bonding Descriptors for Predicting Materials Properties

Advanced Intelligent Discovery, EarlyView.
The impact of new bonding descriptors in machine learning models for predicting material properties is assessed. Improvements are validated using significance tests, and new, intuitive descriptors for screening lattice thermal conductivity and projected force constants are introduced.
Aakash Ashok Naik, Nidal Dhamrait, Katharina Ueltzen, Christina Ertural, Philipp Benner, Gian‐Marco Rignanese, Janine George   +6 more
wiley   +1 more source

Enhanced Hydrogen Evolution Activity of MoS2 Through Solid Solution Modification of Its Edge Sites With Ruthenium

Angewandte Chemie, EarlyView.
Modulating the edge sites of molybdenum disulfide significantly boosts hydrogen production. By depositing Ru to form an edge‐coordinated solid solution, we accelerate water dissociation and shift the hydrogen evolution reaction pathway to Volmer–Tafel.
Jinsong Zhou, Tsz Kei Leung, Denis A. Kuznetsov, Christoph R. Müller, Lei Ran, Yingguang Zhang, Xin Li, Gang Li, Yifan Xu, Keda Chen, Qinglan Tang, Yaoyang Yu, Michael K.H. Leung   +12 more
wiley   +2 more sources

Quantized Plasmon Modes for Metallic Nanoparticles of Arbitrary Shape with a Generic Dielectric Function. [PDF]

J Phys Chem Lett
Romanelli M, Gil G, Corni S.
europepmc   +1 more source

Probing Machine Learning Interatomic Potentials on Ion Transport Properties

Advanced Intelligent Discovery, EarlyView.
We perform a systematic benchmark of six state‐of‐the‐art universal machine learning interatomic potentials on their ability to predict ion transport properties in lithium‐ and sodium‐based superionic conductors relevant to all‐solid‐state batteries.
Ogheneyoma Aghoghovbia, Ming Hu, Adji Bousso Dieng   +2 more
wiley   +1 more source