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RESEARCH PAPER · Machine Learning Science and Technology · 2020

Scientific AI in materials science: a path to a sustainable and scalable paradigm

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Scientific AI in materials science: a path to a sustainable and scalable paradigmOriginalArtificial Intelligence in Materials Science5Machine-Learning Interatomic Potentials for Materials Science397Teaching Solid Mechanics to Artificial Intelligence: a fast solver for heterogeneous solids1Materials data :1Improving Data and Prediction Quality of High-Throughput Perovskite Synthesis with Model Fusion19Materials Representation and Transfer Learning for Multi-Property Prediction1Materials representation and transfer learning for multi-property prediction71Nobel Turing Challenge: creating the engine for scientific discovery140Teaching solid mechanics to artificial intelligence—a fast solver for heterogeneous materials144Catalyze Materials Science with Machine Learning67Autonomous Experiments in Scanning Probe Microscopy and Spectroscopy: Choosing Where to Explore Polarization Dynamics in Ferroelectrics43Autonomous experimentation systems for materials development: A community perspective398Discovery of complex oxides via automated experiments and data science37CrabNet for explainable deep learning in materials science: bridging the gap between academia and industry0Data-Centric Architecture for Self-Driving Laboratories with Autonomous Discovery of New Nanomaterials23Data-Driven Methods for Accelerating Polymer Design123Compositionally graded crystals as a revived approach for new crystal engineering for the exploration of novel functionalities8Failure, Uncertainty, and Risk in Materials AI — How Negative Outcomes Are Handled Across the Literature: A Review Study0Machine learning guided study of composition-coefficient of thermal expansion relationship in oxide glasses using a sparse dataset4Machine-learning and high-throughput studies for high-entropy materials165Synthetic Data as Scientific Intervention: A Conceptual Framework for Materials AI0The Coordination Problem in Multi-Model Materials AI Pipelines0Toward an Autonomous Workflow for Single Crystal Neutron Diffraction1Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process52CrabNet for Explainable Deep Learning in Materials Science: Bridging the Gap Between Academia and Industry31The materials tetrahedron has a “digital twin”34Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping10Knowledge formalization and recommendation in computational design synthesis for 4D printing0An end-to-end computer vision methodology for quantitative metallography30Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes7On-the-fly autonomous control of neutron diffraction via physics-informed Bayesian active learning55AI-Driven Solutions for Energy Optimization and Environmental Conservation in Digital Business Environments14Leveraging Theory for Enhanced Machine Learning24The LEGOLAS Kit: A low-cost robot science kit for education with symbolic regression for hypothesis discovery and validation19Accelerating the adoption of research data management strategies16Predictive Molecular Models for Charged Materials Systems: From Energy Materials to Biomacromolecules13A knowledge recommendation approach in design for multi-material 4D printing based on semantic similarity vector space model and case-based reasoning22Conceptual Foundations for Value-Sensitive Design of Materials AI Systems0Representation Compression and Scientific Loss in Materials AI0Scientific Blind Spots in Materials AI—A Systematic Conceptual Mapping: A Review Study0Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations7Hybrid interatomic potential for Sn23A critical examination of robustness and generalizability of machine learning prediction of materials properties146Materials characterisation and software tools as key enablers in Industry 5.0 and wider acceptance of new methods and products9Accelerated and interpretable prediction of local properties in composites3Exploiting redundancy in large materials datasets for efficient machine learning with less data118Size-Dependent Elastic Properties of Nanofilms: Exponentially Decreased Surface Elasticity Model1QTN-VQC: an end-to-end learning framework for quantum neural networks37A Conceptual Framework for Trustworthy AI Decisions Across the Materials Design Lifecycle1Conceptual Models of Trust in Materials AI — Frameworks, Dimensions, and Open Questions0Data-driven approaches for computational modeling for plasticity, fatigue, and fracture behavior of alloys0Knowledge Graphs vs Property Predictors: Competing Infrastructures of Materials Intelligence0Overview of Applications of Artificial Intelligence (AI) in Diverse Fields9The Scaffolding Problem: How Materials AI Depends on Unstated Scientific Infrastructure0What Counts as Knowledge in AI-Driven Materials Science? A Philosophical and Practical Reframing0Leveraging our Teacher’s Experience to Improve Machine Learning: Application to pKa Prediction1Understanding the Performance of (Ni−Fe−Co−Ce)Ox‐Based Water Oxidation Catalysts via Explainable Artificial Intelligence Framework21Graph Similarity-Based Data Management Platform for Advancing Material Informatics0PROCESS DEVELOPMENT IN MECHANICAL ENGINEERING: INNOVATIONS, CHALLENGES, AND OPPORTUNITIES18Glass waste circular economy - Advancing to high-value glass sheets recovery using industry 4.0 and 5.0 technologies76Algorithm-Based Linearly Graded Compositions of GeSn on GaAs (001) via Molecular Beam Epitaxy2Illustrating an Effective Workflow for Accelerated Materials Discovery14Research integrity in the era of artificial intelligence: Challenges and responses107One-Dimensional and Two-Dimensional Nanomaterials for Sensor Applications5Engineering a Sustainable Future: Harnessing Automation, Robotics, and Artificial Intelligence with Self-Driving Laboratories42Machine learning-assisted design of high-entropy alloys with superior mechanical properties51Learnability of state spaces of physical systems is undecidable0A DFT exploration of the stabilities, physical properties, and tensile strength of new synthesized Nb2AC (A=Ni and Co) MAX phases12Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies30AI for Property Modeling, Solvent Tailoring, and Process Design0Classification-Based Detection and Quantification of Cross-Domain Data Bias in Materials Discovery9Transformer-Driven Inverse Learning for AI-Powered Ceramic Material Innovation With Advanced Data Preprocessing3A Conceptual Framework for Anticipating Second-Order Effects of Materials AI Deployment0Advanced computational techniques: Bridging metaheuristic optimization and deep learning for material design through image enhancement9AI in material science and metallurgy1Conceptual Foundations for Scientific Audit Trails in Materials AI Systems0Current advances in data-driven modeling and computational tools for novel materials0Governance and Responsible Use of Materials AI — Standards, Transparency, and Risk Management0Scientific Risk in Autonomous Materials Discovery: A Conceptual Framework for Anticipating Unsafe Recommendations1The Hidden Cost of Acceleration: A Conceptual Analysis of Time Compression in AI-Driven Materials Research0The Problem of Representational Harm in Materials Dataset Construction0The Use of Artificial Intelligence (AI) in Nanotechnology: A Systematic Review0Towards Data-Driven Constitutive Models for Engineering Applications: A Transfer Learning-Assisted Physical-Encoded Neural Network0Transforming Carbon-Based Material: The Role of AI and ML Regression Techniques in Material Science0Accelerating materials recipe acquisition via LLM-mediated reinforcement learning2Prediction of Biomass Chemical Looping Gasification Performance Using the Extra Tree Ensemble Model3Data Science and AI for Sustainable Futures: Opportunities and Challenges5Effect of Mutations on Smlt1473 Binding to Various Substrates Using Molecular Dynamics Simulations1Automated image segmentation for accelerated nanoparticle characterization5Numerical modeling of flexoelectricity: Status, opportunities and challenges0Smart-responsive chitosan-based materials for precise degradation control and environmental remediation: A review6Synthesis of Two-Dimensional Metal Nanomaterials for Electrocatalytic Multielectron Transfer Reactions6Enhancing textile industry quality monitoring: integrating ChatGPT and OCT for advanced AI-driven solutions2Artificial intelligence in materials science and engineering: Current landscape, key challenges, and future trajectories33Explainable machine learning-guided design of high-performance thermoelectric materials5Artificial intelligence applications in mission-critical domains0Artificial intelligence ethical and societal impacts0Artificial intelligence integration with cloud platforms: A focus on Azure, AWS, and GCP AI ecosystems0Governance and compliance frameworks for responsible artificial intelligence deployment0MLOps and lifecycle management0Inteligencia artificial en la investigación científica: Avances, desafíos y futuro0DeepOFormer: Deep Operator Learning with Domain-informed Features for Fatigue Life Prediction1Tooling Artificial Intelligence in Polymeric Nanofillers: A Review0AI Design for High Entropy Alloys: Progress, Challenges and Future Prospects16Machine learning approaches for creep rupture life prediction of metallic materials: A comprehensive review11The critical role of artificial intelligence in biomaterials design and development0Conceptual Foundations for Scientific Falsifiability of AI-Generated Materials Claims0Perspective: Why Materials AI Needs More Failure Reporting — A Position on Negative Results as Community Infrastructure0Physics-Integrated Machine Learning for Materials Science — Conceptual Taxonomies and Open Questions0The Problem of Scientific Consensus in AI-Driven Materials Science—Conceptual Approaches: A Review Study0Artificial Intelligence as the Next Visionary in Liquid Crystal Research3The US university-industry link in the R&D of AI: Back to the origins?4Development of a pKa predictor (pKaLearn) by leveraging teaching experience to improve machine learning1Verification and validation for trustworthy scientific machine learning2Artificial intelligence shaping the future of hydrogen technologies6Machine learning screening of magnetocaloric high-entropy alloys using a field-normalized ΔSref target0Chasing the Rabbit: A Systematic Exploration of Software-Defined HPC Storage0Accelerating Computational Material Discovery and Learning: First Experiences with MatterSim0Managing autonomous materials labs with multi-agent AI and its implications for the science of science1Cognitive Materials Engineering for Bioelectricity and Bioelectronics: Research and Applications0

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