Traditional approaches based on quantum mechanical computations or empirical models are often limited in scalability and accuracy. In recent years, machine learning (ML) has emerged as a promising alternative for property prediction across materials science domains [1-9]. Building on this momentum, several recent studies have proposed the use of ML models trained on curated magnetic datasets. In particular, the recent study [10] introduced the NE-MAD database, which aggregates experimentally measured magnetic transition temperatures and compositions. Similarly, the study by [11] utilized two of the largest available datasets of experimental Curie temperatures--comprising over 2,500 materials for training and more than 3,000 entries for validation--to compare machine learning strategies for predicting Curie temperature solely from chemical composition. Our work is inspired by these prior efforts and aims to improve the predictive accuracy and gain insights into model in-terpretability. We develop a pipeline that starts from the NE-MAD dataset, augments it with compositional and elemental features, and evaluates several ML models. A key contribution of our work is the integration of explainable AI (XAI) through SHAP (SHapley Additive exPlanations) analysis, which allows us to quantify how each input feature contributes to the model's prediction. Moreover, we benchmark our models on external datasets from literature to demonstrate generalization.

Accurately predicting magnetic behavior across diverse materials systems remains a longstanding challenge due to the complex interplay of structural and electronic factors and is pivotal for the accelerated discovery and design of next-generation magnetic materials. In this work, a refined descriptor is proposed that significantly improves the prediction of two critical magnetic properties -- magnetic ordering (Ferromagnetic vs. Ferrimagnetic) and magnetic moment per atom -- using only the structural information of materials. Unlike previous models limited to Mn-based or lanthanide-transition metal compounds, the present approach generalizes across a diverse dataset of 5741 stable, binary and ternary, ferromagnetic and ferrimagnetic compounds sourced from the Materials Project. Leveraging an enriched elemental vector representation and advanced feature engineering, including nonlinear terms and reduced matrix sparsity, the LightGBM-based model achieves an accuracy of 82.4% for magnetic ordering classification and balanced recall across FM and FiM classes, addressing a key limitation in prior studies. The model predicts magnetic moment per atom with a correlation coefficient of 0.93, surpassing the Hund's matrix and orbital field matrix descriptors. Additionally, it accurately estimates formation energy per atom, enabling assessment of both magnetic behavior and material stability. This generalized and computationally efficient framework offers a robust tool for high-throughput screening of magnetic materials with tailored properties.

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.

The discovery of novel magnetic materials with greater operating temperature ranges and optimized performance is essential for advanced applications. Current data-driven approaches are challenging and limited due to the lack of accurate, comprehensive, and feature-rich databases. This study aims to address this challenge by introducing a new approach that uses Large Language Models (LLMs) to create a comprehensive, experiment-based, magnetic materials database named the Northeast Materials Database (NEMAD), which consists of 26,706 magnetic materials (www.nemad.org). The database incorporates chemical composition, magnetic phase transition temperatures, structural details, and magnetic properties. Enabled by NEMAD, machine learning models were developed to classify materials and predict transition temperatures. Our classification model achieved an accuracy of 90% in categorizing materials as ferromagnetic (FM), antiferromagnetic (AFM), and non-magnetic (NM). The regression models predict Curie (N\'eel) temperature with a coefficient of determination (R2) of 0.86 (0.85) and a mean absolute error (MAE) of 62K (32K). These models identified 62 (19) FM (AFM) candidates with a predicted Curie (N\'eel) temperature above 500K (100K) from the Materials Project. This work shows the feasibility of combining LLMs for automated data extraction and machine learning models in accelerating the discovery of magnetic materials.

We present a general framework for modeling materials using deep neural networks. Material represented by multidimensional characteristics (that mimic measurements) is used to train the neural autoencoder model in an unsupervised manner. The encoder is trying to predict the material parameters of a theoretical model, which is then used in a decoder part. The decoder, using the predicted parameters, reconstructs the input characteristics. The neural model is trained to capture a synthetically generated set of characteristics that can cover a broad range of material behaviors, leading to a model that can generalize on the underlying physics rather than just optimize the model parameters for a single measurement. After setting up the model we prove its usefulness in the complex problem of modeling magnetic materials in the frequency and current (out-of-linear range) domains simultaneously.

This work presents Time-reversal Equivariant Neural Network (TENN) framework. With TENN, the time-reversal symmetry is considered in the equivariant neural network (ENN), which generalizes the ENN to consider physical quantities related to time-reversal symmetry such as spin and velocity of atoms. TENN-e3, as the time-reversal-extension of E(3) equivariant neural network, is developed to keep the Time-reversal E(3) equivariant with consideration of whether to include the spin-orbit effect for both collinear and non-collinear magnetic moments situations for magnetic material. TENN-e3 can construct spin neural network potential and the Hamiltonian of magnetic material from ab-initio calculations. Time-reversal-E(3)-equivariant convolutions for interactions of spinor and geometric tensors are employed in TENN-e3. Compared to the popular ENN, TENN-e3 can describe the complex spin-lattice coupling with high accuracy and keep time-reversal symmetry which is not preserved in the existing E(3)-equivariant model. Also, the Hamiltonian of magnetic material with time-reversal symmetry can be built with TENN-e3. TENN paves a new way to spin-lattice dynamics simulations over long-time scales and electronic structure calculations of large-scale magnetic materials.

Magnetic materials are extremely difficult to find. They're rare in nature, and creating one in the lab usually involves both a lot of experimentation and a little luck. Duke University, however, has found a way to take the mystery out of the process: its researchers have used computer modelling to help generate two new kinds of magnetic materials. The models whittled down the potential atomic structures from a whopping 236,115 combinations to just 14 candidates by subjecting the structures to increasingly tougher tests. Do they have a "magnetic moment" that determines the strength of their reaction to an outside magnetic field?

Material scientists from Duke University in Durham, North Carolina and Trinity College, Dublin, have developed a new computational method to quickly predict new magnetic materials. Putting the method to test, they also managed to create two new magnetic materials, pieced together atom-by-atom. Magnets are commonplace in a large number of everyday items. Electronics like computers use them for data storage and for displays, and speakers have them on the inside as well. They are used in the healthcare industry, in machines for MRI and X-ray scans.