Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles data and digital twin applications for optimizing manufacturing processes. However, applying general-purpose ML frameworks to complex industrial materials such as steel remains a challenge. A key obstacle is accurately capturing the intricate relationship between chemical composition, processing parameters, and the resulting microstructure and properties. To address this, we introduce a computational framework that combines physical insights with ML to develop a physics-informed continuous cooling transformation (CCT) model for steels. Our model, trained on a dataset of 4,100 diagrams, is validated against literature and experimental data. It demonstrates high computational efficiency, generating complete CCT diagrams with 100 cooling curves in under 5 seconds. It also shows strong generalizability across alloy steels, achieving phase classification F1 scores above 88% for all phases. For phase transition temperature regression, it attains mean absolute errors (MAE) below 20 °C across all phases except bainite, which shows a slightly higher MAE of 27 °C. This framework can be extended with additional generic and customized ML models to establish a universal digital twin platform for heat treatment. Integration with complementary simulation tools and targeted experiments will further support accelerated materials design workflows.

Synthesizing new materials efficiently is highly demanded in various research fields. However, this process is usually slow and expensive, especially for metallic glasses, whose formation strongly depends on the optimal combinations of multiple elements to resist crystallization. This constraint renders only several thousands of candidates explored in the vast material space since 1960. Recently, data-driven approaches armed by advanced machine learning techniques provided alternative routes for intelligent materials design. Due to data scarcity and immature material encoding, the conventional tabular data is usually mined by statistical learning algorithms, giving limited model predictability and generalizability. Here, we propose sophisticated data learning from material network representations. The node elements are encoded from the Wikipedia by a language model. Graph neural networks with versatile architectures are designed to serve as recommendation systems to explore hidden relationships among materials. By employing Wikipedia embeddings from different languages, we assess the capability of natural languages in materials design. Our study proposes a new paradigm to harvesting new amorphous materials and beyond with artificial intelligence.

I n light of this, we introduce MA TAI, a generalist ML framework for alloy property prediction and inverse design. Unlike task - specific models, MA TAI integrate s domain knowledge from diverse alloy systems and support s multi - objective, constraint - aware optimization across broad compositional spaces . The framework consists of four core components: 1) a holistic alloy database containing over 10,000 experimentally verified compositions, aggregated from open databases, literature, and in - house experiments; 2) foundational property predictor s capable of estimating multiple alloy properties such as density, yield strength (YS), ultimate tensile s trength (UTS), and elongation directly from alloy compositions; 3) a generalist alloy designer that performs constrained optimization over multiple objectives, enabling the discovery of promising alloy candidates without exhaustive searches; and 4) an iterative AI - experiment feedback loop that continuously refines the model through experimental validation of AI - generated candidates . To demonstrate the effectiveness and robustness of MA TAI, we apply the framework to the titanium (Ti) - based alloys, a canonical aerospace alloy system valued for its low density with high strength . Using MA TAI, we identifi ed novel compositions that achieve high strength (>1000 MPa) and moderate elongation (>5%) while retaining a low density (< 4.45 g/cm

Point defects govern many important functional properties of two - dimensional ( 2D) materials. However, resolving the three - dimensional (3D) arrangement of these defects in multi - layer 2D materials remains a fundamental challenge, hindering rational defect engineering . Our approach reconstructs the 3D coordinates of vacancies across hundreds of thousands of lattice sites, generating robust statistical insight into their dist ribution that can be correlated with specinullic synthesis pathways. This large - scale data enables us to classify a hierarchy of defect structures -- from isolated vacancies to nanopores -- revealing their preferred formation and interaction mechanisms, as corroborated by molecular dynamics simulations . This work provides a generalizable framework for understanding and ultimately controlling point defects across large volumes, paving the way for the rational design of defect - engineered functional 2D materials. Keywords: 2D materials, point defects, autonomous materials science, electron microscopy, machine learning 2 Two - dimensional (2D) materials have become a major nullield of modern research in materials science after the discovery of graphene in 2004 . The challenge of characterizing point defects is signinullicantly amplinullied in few - layered 2D materials. For instance, MXenes -- a class of 2D transition metal carbides, carbonitrides, and nitrides -- consist of nanosheets containing two to nullive layers of metal ato ms, which complicates defect analysis compared to single - layer materials .

Interatomic potentials (IPs) with wide elemental coverage and high accuracy are powerful tools for high-throughput materials discovery. While the past few years witnessed the development of multiple new universal IPs that cover wide ranges of the periodic table, their applicability to target chemical systems should be carefully investigated. We benchmark several universal IPs using equilibrium zeolite structures as testbeds. We select a diverse set of universal IPs encompassing two major categories: (i) universal analytic IPs, including GFN-FF, UFF, and Dreiding; (ii) pretrained universal machine learning IPs (MLIPs), comprising CHGNet, ORB-v3, MatterSim, eSEN-30M-OAM, PFP-v7, and EquiformerV2-lE4-lF100-S2EFS-OC22. We compare them with established tailor-made IPs, SLC, ClayFF, and BSFF using experimental data and density functional theory (DFT) calculations with dispersion correction as the reference. The tested zeolite structures comprise pure silica frameworks and aluminosilicates containing copper species, potassium, and organic cations. We found that GFN-FF is the best among the tested universal analytic IPs, but it does not achieve satisfactory accuracy for highly strained silica rings and aluminosilicate systems. All MLIPs can well reproduce experimental or DFT-level geometries and energetics. Among the universal MLIPs, the eSEN-30M-OAM model shows the most consistent performance across all zeolite structures studied. These findings show that the modern pretrained universal MLIPs are practical tools in zeolite screening workflows involving various compositions.

Learning with physical systems is an emerging paradigm that seeks to harness the intrinsic nonlinear dynamics of physical substrates for learning. The impetus for a paradigm shift in how hardware is used for computational intelligence stems largely from the unsustainability of artificial neural network software implemented on conventional transistor-based hardware. This Perspective highlights one promising approach using physical networks comprised of resistive memory nanoscale components with dynamically reconfigurable, self-organising electrical circuitry. Experimental advances have revealed the non-trivial interactions within these Self-Organising Memristive Networks (SOMNs), offering insights into their collective nonlinear and adaptive dynamics, and how these properties can be harnessed for learning using different hardware implementations. Theoretical approaches, including mean-field theory, graph theory, and concepts from disordered systems, reveal deeper insights into the dynamics of SOMNs, especially during transitions between different conductance states where criticality and other dynamical phase transitions emerge in both experiments and models. Furthermore, parallels between adaptive dynamics in SOMNs and plasticity in biological neuronal networks suggest the potential for realising energy-efficient, brain-like continual learning. SOMNs thus offer a promising route toward embedded edge intelligence, unlocking real-time decision-making for autonomous systems, dynamic sensing, and personalised healthcare, by enabling embedded learning in resource-constrained environments. The overarching aim of this Perspective is to show how the convergence of nanotechnology, statistical physics, complex systems, and self-organising principles offers a unique opportunity to advance a new generation of physical intelligence technologies.

Accurate determination of three-dimensional (3D) atomic structures is crucial for understanding and controlling the properties of nanomaterials. Atomic electron tomography (AET) offers non-destructive atomic imaging with picometer-level precision, enabling the resolution of defects, interfaces, and strain fields in 3D, as well as the observation of dynamic structural evolution. However, reconstruction artifacts arising from geometric limitations and electron dose constraints can hinder reliable atomic structure determination. Recent progress has integrated deep learning, especially convolutional neural networks, into AET workflows to improve reconstruction fidelity. This review highlights recent advances in neural network-assisted AET, emphasizing its role in overcoming persistent challenges in 3D atomic imaging. By significantly enhancing the accuracy of both surface and bulk structural characterization, these methods are advancing the frontiers of nanoscience and enabling new opportunities in materials research and technology.

The discovery of high-temperature superconducting materials holds great significance for human industry and daily life. In recent years, research on predicting superconducting transition temperatures using artificial intelligence~(AI) has gained popularity, with most of these tools claiming to achieve remarkable accuracy. However, the lack of widely accepted benchmark datasets in this field has severely hindered fair comparisons between different AI algorithms and impeded further advancement of these methods. In this work, we present the HTSC-2025, an ambient-pressure high-temperature superconducting benchmark dataset. This comprehensive compilation encompasses theoretically predicted superconducting materials discovered by theoretical physicists from 2023 to 2025 based on BCS superconductivity theory, including the renowned X$_2$YH$_6$ system, perovskite MXH$_3$ system, M$_3$XH$_8$ system, cage-like BCN-doped metal atomic systems derived from LaH$_{10}$ structural evolution, and two-dimensional honeycomb-structured systems evolving from MgB$_2$. The HTSC-2025 benchmark has been open-sourced at https://github.com/xqh19970407/HTSC-2025 and will be continuously updated. This benchmark holds significant importance for accelerating the discovery of superconducting materials using AI-based methods.

Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through kinetically controlled pathways, creating a critical gap between theoretical predictions and experimental synthesis. Here, we propose a synthesizability-driven CSP framework that integrates symmetry-guided structure derivation with a Wyckoff encode-based machine-learning model, allowing for the efficient localization of subspaces likely to yield highly synthesizable structures. Within the identified promising subspaces, a structure-based synthesizability evaluation model, fine-tuned using recently synthesized structures to enhance predictive accuracy, is employed in conjunction with ab initio calculations to systematically identify synthesizable candidates. The framework successfully reproduces 13 experimentally known XSe (X = Sc, Ti, Mn, Fe, Ni, Cu, Zn) structures, demonstrating its effectiveness in predicting synthesizable structures. Notably, 92,310 structures are filtered from the 554,054 candidates predicted by GNoME, exhibiting great potential for promising synthesizability. Additionally, eight thermodynamically favorable Hf-X-O (X = Ti, V, and Mn) structures have been identified, among which three HfV$_2$O$_7$ candidates exhibit high synthesizability, presenting viable candidates for experimental realization and potentially associated with experimentally observed temperature-induced phase transitions. This work establishes a data-driven paradigm for machine-learning-assisted inorganic materials synthesis, highlighting its potential to bridge the gap between computational predictions and experimental realization while unlocking new opportunities for the targeted discovery of novel functional materials.

We present a machine-learning guided approach to predict saturation magnetization (MS) and coercivity (HC) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveals that increasing Si and B content reduces MS from 1.81T (DFT~2.04 T) to ~1.54 T (DFT~1.56T) in Fe-Si-B, which is attributed to decreased magnetic density and structural modifications. Experimental validation of ML predicted magnetic saturation on Fe-1Si-1B (2.09T), Fe-5Si-5B (2.01T) and Fe-10Si-10B (1.54T) alloy compositions further support our findings. These trends are consistent with density functional theory (DFT) predictions, which link increased electronic disorder and band broadening to lower MS values. Experimental validation on selected alloys confirms the predictive accuracy of the ML model, with good agreement across compositions. Beyond predictive accuracy, detailed uncertainty quantification and model interpretability including through feature importance and partial dependence analysis reveals that MS is governed by a nonlinear interplay between Fe content, early transition metal ratios, and annealing temperature, while HC is more sensitive to processing conditions such as ribbon thickness and thermal treatment windows. The ML framework was further applied to Fe-Si-B/Cr/Cu/Zr/Nb alloys in a pseudo-quaternary compositional space, which shows comparable magnetic properties to NANOMET (Fe84.8Si0.5B9.4Cu0.8 P3.5C1), FINEMET (Fe73.5Si13.5B9 Cu1Nb3), NANOPERM (Fe88Zr7B4Cu1), and HITPERM (Fe44Co44Zr7B4Cu1. Our fundings demonstrate the potential of ML framework for accelerated search of high-performance, Co- and Ni-free, soft magnetic materials.