Startups flush with cash are building AI-assisted laboratories to find materials far faster and more cheaply, but are still waiting for their ChatGPT moment. The microwave-size instrument at Lila Sciences in Cambridge, Massachusetts, doesn't look all that different from others that I've seen in state-of-the-art materials labs. Inside its vacuum chamber, the machine zaps a palette of different elements to create vaporized particles, which then fly through the chamber and land to create a thin film, using a technique called sputtering. What sets this instrument apart is that artificial intelligence is running the experiment; an AI agent, trained on vast amounts of scientific literature and data, has determined the recipe and is varying the combination of elements. Later, a person will walk the samples, each containing multiple potential catalysts, over to a different part of the lab for testing. Another AI agent will scan and interpret the data, using it to suggest another round of experiments to try to optimize the materials' performance. For now, a human scientist keeps a close eye on the experiments and will approve the next steps on the basis of the AI's suggestions and the test results. But the startup is convinced this AI-controlled machine is a peek into the future of materials discovery--one in which autonomous labs could make it far cheaper and faster to come up with novel and useful compounds. Flush with hundreds of millions of dollars in new funding, Lila Sciences is one of AI's latest unicorns.

Attention is all you need.

However, some critical aspects of it, such as the relationship between superconductivity and materials' chemical/structural features, still need to be understood. Recent successes of data-driven approaches in material science strongly inspire researchers to study this relationship with them, but a corresponding dataset is still lacking.

Large Language Models (LLMs) show great promise as a powerful tool for scientific literature exploration. However, their effectiveness in providing scientifically accurate and comprehensive answers to complex questions within specialized domains remains an active area of research. Using the field of high-temperature cuprates as an exemplar, we evaluate the ability of LLM systems to understand the literature at the level of an expert. We construct an expert-curated database of 1,726 scientific papers that covers the history of the field, and a set of 67 expert-formulated questions that probe deep understanding of the literature. We then evaluate six different LLM-based systems for answering these questions, including both commercially available closed models and a custom retrieval-augmented generation (RAG) system capable of retrieving images alongside text. Experts then evaluate the answers of these systems against a rubric that assesses balanced perspectives, factual comprehensiveness, succinctness, and evidentiary support. Among the six systems two using RAG on curated literature outperformed existing closed models across key metrics, particularly in providing comprehensive and well-supported answers. We discuss promising aspects of LLM performances as well as critical short-comings of all the models. The set of expert-formulated questions and the rubric will be valuable for assessing expert level performance of LLM based reasoning systems.

High-temperature superconductors are essential for next-generation energy and quantum technologies, yet their performance is often limited by the critical current density ($J_c$), which is strongly influenced by microstructural defects. Optimizing $J_c$ through defect engineering is challenging due to the complex interplay of defect type, density, and spatial correlation. Here we present an integrated workflow that combines reinforcement learning (RL) with time-dependent Ginzburg-Landau (TDGL) simulations to autonomously identify optimal defect configurations that maximize $J_c$. In our framework, TDGL simulations generate current-voltage characteristics to evaluate $J_c$, which serves as the reward signal that guides the RL agent to iteratively refine defect configurations. We find that the agent discovers optimal defect densities and correlations in two-dimensional thin-film geometries, enhancing vortex pinning and $J_c$ relative to the pristine thin-film, approaching 60\% of theoretical depairing limit with up to 15-fold enhancement compared to random initialization. This RL-driven approach provides a scalable strategy for defect engineering, with broad implications for advancing HTS applications in fusion magnets, particle accelerators, and other high-field technologies.

Attention is all you need.

The inverse design of materials with specific desired properties, such as high-temperature superconductivity, represents a formidable challenge in materials science due to the vastness of chemical and structural space. We present a guided diffusion framework to accelerate the discovery of novel superconductors. A DiffCSP foundation model is pretrained on the Alexandria Database and fine-tuned on 7,183 superconductors with first principles derived labels. Employing classifier-free guidance, we sample 200,000 structures, which lead to 34,027 unique candidates. A multistage screening process that combines machine learning and density functional theory (DFT) calculations to assess stability and electronic properties, identifies 773 candidates with DFT-calculated $T_\mathrm{c}>5$ K. Notably, our generative model demonstrates effective property-driven design. Our computational findings were validated against experimental synthesis and characterization performed as part of this work, which highlighted challenges in sparsely charted chemistries. This end-to-end workflow accelerates superconductor discovery while underscoring the challenge of predicting and synthesizing experimentally realizable materials.

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.

Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can directly produce new materials that meet performance constraints, thereby significantly accelerating the material design process. However, existing methods for generating and predicting crystal structures often remain limited by low success rates. In this work, we propose a novel inverse material design generative framework called InvDesFlow-AL, which is based on active learning strategies. This framework can iteratively optimize the material generation process to gradually guide it towards desired performance characteristics. In terms of crystal structure prediction, the InvDesFlow-AL model achieves an RMSE of 0.0423 Å, representing an 32.96% improvement in performance compared to exsisting generative models. Additionally, InvDesFlow-AL has been successfully validated in the design of low-formation-energy and low-Ehull materials. It can systematically generate materials with progressively lower formation energies while continuously expanding the exploration across diverse chemical spaces. These results fully demonstrate the effectiveness of the proposed active learning-driven generative model in accelerating material discovery and inverse design. To further prove the effectiveness of this method, we took the search for BCS superconductors under ambient pressure as an example explored by InvDesFlow-AL. As a result, we successfully identified Li\(_2\)AuH\(_6\) as a conventional BCS superconductor with an ultra-high transition temperature of 140 K. This discovery provides strong empirical support for the application of inverse design in materials science.