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Machine learning (ML) has become a central driver of modern materials discovery, fundamentally reshaping how materials are designed, screened, and experimentally realized. This review examines recent advances in ML-accelerated materials discovery and emphasizes the ongoing progress in material representation and descriptor development toward fully autonomous experimental platforms. We discuss how increasingly sophisticated descriptors—ranging from composition-based features and structure-aware representations to ab initio–derived and learned embeddings—have improved predictive accuracy, data efficiency, and physical interpretability across diverse materials systems. Based on these findings, we discuss the evolution of ML frameworks for property prediction, classification, and inverse design, with particular attention to uncertainty-aware modeling, multiobjective optimization, and explainable learning strategies that bridge predictive performance with scientific insight. The study also highlights the growing role of active learning and generative models in efficiently navigating vast chemical and structural spaces, enabling data-efficient exploration and hypothesis-driven discovery. At the frontier of these developments, autonomous experimental systems integrate ML with robotics to form closed-loop workflows that iteratively design, execute, and refine experiments with minimal human intervention. Applications spanning perovskites, alloys, energy materials, and nanostructures illustrate the broad impact of these approaches in overcoming traditional trial-and-error limitations. Finally, we discuss persistent challenges associated with data scarcity, extrapolation, interpretability, and system integration, and outline future directions toward more robust, scalable, and sustainable autonomous materials discovery. Collectively, these advances represent a paradigm shift from passive data-driven prediction to intelligent, self-guided materials innovation.

The integration of artificial intelligence (AI) and machine learning (ML) into materials science has fundamentally transformed how material properties are predicted, analyzed, and understood. While early data-driven approaches emphasized predictive accuracy and high-throughput screening, recent advances are increasingly focusing on interpretability and explainability, enabling AI models to contribute to mechanistic scientific insight rather than functioning as opaque black boxes. This study examines the evolution of interpretable AI in materials science and highlights the transition from property prediction to explanation-driven understanding of structure–property relationships. In this thesis, we investigate the progress in machine learning frameworks that operate with limited or implicit structural information, alongside the growing use of explainable AI (XAI) techniques to uncover physically meaningful descriptors, atomic-scale interactions, and microstructural drivers of material behavior. Methods such as graph-based learning, attention mechanisms, feature attribution, and uncertainty-aware modeling are discussed for their ability to improve model reliability, expose data bias, and guide hypothesis generation. Representative applications across alloys, perovskites, organic semiconductors, and ferroelectric materials demonstrate how interpretable models have revealed governing mechanisms spanning atomic, mesoscopic, and macroscopic length scales. Beyond individual case studies, this study examines persistent challenges in interpretable materials AI, including data quality, generalizability, explanation stability, and computational overhead. We argue that interpretability is not merely an auxiliary feature but a prerequisite for trustworthy and scientifically helpful AI in materials research. By synthesizing recent methodological and application-driven advances, this review positions interpretable AI as a critical enabler of mechanism-oriented discovery, experimental validation, and theory development, ultimately advancing AI from a predictive accelerator to an integral partner in scientific understanding.

The integration of artificial intelligence (AI) and machine learning (ML) into materials science has revolutionized the discovery, design, and optimization of new materials, enabling accelerated predictions of properties and behaviors previously unattainable with traditional methods. However, the “black-box” nature of many advanced AI models poses significant challenges, including a lack of transparency that hinders scientific understanding, trust, and practical adoption in materials research. This narrative review explores the concept of interpretability in materials AI, focusing on what constitutes an “explanation” and how it should be conceptually evaluated. Drawing from recent advancements in explainable AI (XAI), we delineate definitions of explanations tailored to materials informatics, emphasizing their role in bridging computational predictions with physical insights. We examine thematic aspects such as intrinsic versus post-hoc interpretability methods, the multidimensional nature of explanations (e.g., local vs. global, feature-based vs. mechanistic), and conceptual frameworks for evaluation, including criteria like fidelity, comprehensibility, robustness, and domain-specific relevance. By synthesizing the literature, we highlight how explanations can enhance materials discovery across alloy design, catalyst development, and polymer engineering, while addressing gaps in current evaluation practices. The review underscores the need for standardized conceptual metrics that go beyond quantitative benchmarks to incorporate qualitative, human-centered assessments in materials science contexts. Ultimately, this work aims to guide researchers toward developing interpretable AI systems that not only predict but also elucidate underlying material phenomena, fostering a more insightful and ethical application of AI in materials innovation.

This review systematically examines the conceptual treatment of causality within materials informatics literature published between 2017 and 2024, drawing exclusively on a curated set of 26 studies identified through targeted and broadened searches across Web of Science, Scopus, arXiv, and specialized databases using terms such as “causal inference,” “causality materials informatics,” “structural causal model,” “directed acyclic graph,” “intervention materials design,” and “counterfactual materials prediction,” with inclusion criteria focused on relevance to materials AI while allowing broader engineering and general causal frameworks where they intersect with materials problems. The analysis reveals a pronounced dominance of correlation-based approaches in materials artificial intelligence, where predictive models achieve impressive statistical fits for structure-property relationships yet seldom progress to robust causal claims, as evidenced by the majority of surveyed works prioritizing accuracy metrics over interventional or counterfactual reasoning. Key causal concepts and frameworks, primarily drawn from Pearl’s foundational hierarchy of association, intervention, and counterfactuals as well as structural causal models and directed acyclic graphs, are introduced and contrasted with their limited adoption in the field. Causal methods that have been applied, albeit sparingly, to materials informatics—ranging from data-driven causal discovery to Bayesian causal modeling—are surveyed alongside their strengths and context-specific limitations. Persistent challenges, including the rarity of randomized interventions in experimental materials workflows and the confounding effects inherent in high-dimensional observational datasets, are highlighted as barriers that leave substantial gaps in the literature. Ultimately, this review offers targeted recommendations for authors, reviewers, and the broader community to integrate causal reasoning more explicitly, thereby moving materials informatics from correlational prediction toward actionable intervention and counterfactual understanding essential for autonomous materials design.

This review article examines the literature on scientific explanation in AI-driven materials science, focusing on the conceptual foundations and evaluative criteria that distinguish genuine scientific explanation from the predictive and interpretive outputs commonly produced by machine learning models in the field. The methodology involved a systematic search across major databases and targeted journals using predefined strings related to scientific explanation, explainable AI (XAI), and interpretability in materials contexts, resulting in the inclusion of 30 peer-reviewed publications from 2017 to 2024 that directly address the intersection of philosophical theories of explanation and practical AI applications in materials discovery and property prediction. Philosophical theories of explanation, including the deductive-nomological model of Hempel and Oppenheim, the causal-mechanical account advanced by Salmon, unificationist approaches that emphasize the integration of disparate phenomena, and pragmatic frameworks that treat explanations as context-dependent answers to why-questions, provide essential benchmarks against which current materials AI practices can be assessed. In current materials AI literature, explanation is frequently conflated with prediction or post-hoc interpretability techniques such as feature importance scores and attention visualizations, as seen in comprehensive surveys of machine learning for molecular and materials science and recent advances in solid-state applications. Yet, these approaches often remain correlational rather than mechanistically grounded. XAI methods applied to materials problems, including SHAP-based feature attribution, attention mechanisms in graph neural networks, surrogate modeling, and counterfactual generation, offer valuable local insights but fall short of meeting the standards of scientific explanation due to their inherent limitations in capturing causality, multi-scale mechanisms, and physical plausibility. Ultimately, this review articulates adapted criteria for scientific explanation tailored to materials science’s multi-scale and emergent challenges and proposes actionable recommendations to bridge the gap between XAI outputs and robust explanatory accounts, urging the community to prioritize mechanistic understanding over mere predictive accuracy to advance trustworthy and insightful AI-driven discovery.

The rapid integration of artificial intelligence (AI) into materials science has transformed workflows for property prediction, inverse design, and autonomous experimentation. Yet, it has simultaneously introduced profound challenges regarding when and how human researchers should trust AI-generated recommendations in high-stakes contexts. This review systematically examines conceptual models of trust in materials AI by synthesizing interdisciplinary insights from human factors engineering, psychology, and human-computer interaction with domain-specific literature on automated materials discovery. A targeted literature search across Web of Science, Scopus, arXiv, and the ACM Digital Library, employing search strings focused on trust in AI systems, trust calibration, trustworthiness, and human-AI interaction in scientific discovery, yielded approximately 450 initial records. After applying inclusion criteria limited to peer-reviewed English-language publications from 2017 to 2024 that addressed conceptual foundations, frameworks, or applications of trust in AI (with explicit relevance to scientific or materials contexts), 30 studies were selected for in-depth analysis following a PRISMA-style screening process. Conceptual foundations of trust are reviewed, drawing on foundational definitions that position trust as an attitude that an agent will help achieve goals under conditions of uncertainty and vulnerability, while distinguishing it from mere reliance and emphasizing the necessity of calibration for appropriate reliance levels. Existing frameworks for trust in AI are surveyed, revealing recurring components such as competence, integrity, benevolence, performance, process, and purpose, each evaluated for strengths and limitations when transposed to materials AI environments characterized by black-box models, rare events, and high economic or safety stakes. The current state of trust research in materials AI demonstrates a pronounced gap: the majority of studies prioritize predictive accuracy and scalability, with only emergent attention to trustworthiness, explainability, or human trust dynamics. Dimensions of trust tailored to materials AI—predictive competence, uncertainty calibration, transparency, robustness, benevolence, and accountability—are proposed and analyzed in relation to domain-specific challenges. This review articulates open questions surrounding trust establishment, post-failure dynamics, and stakeholder variations while offering recommendations for trust-aware design, evaluation, and reporting. By bridging broader AI trust literature with materials science realities, the work advocates for a paradigm shift from accuracy-centric evaluation toward integrated trust models that ensure safe, effective, and ethically sound human-AI collaboration in materials discovery and innovation.