We apply preference learning to the task of language model-guided design of novel structural alloys. In contrast to prior work that focuses on generating stable inorganic crystals, our approach targets the synthesizeability of a specific structural class: BCC/B2 superalloys, an underexplored family of materials with potential applications in extreme environments. Using three open-weight models (LLaMA-3.1, Gemma-2, and OLMo-2), we demonstrate that language models can be optimized for multiple design objectives using a single, unified reward signal through Direct Preference Optimization (DPO). Unlike prior approaches that rely on heuristic or human-in-the-loop feedback (costly), our reward signal is derived from thermodynamic phase calculations, offering a scientifically grounded criterion for model tuning. To our knowledge, this is the first demonstration of preference-tuning a language model using physics-grounded feedback for structural alloy design. The resulting framework is general and extensible, providing a path forward for intelligent design-space exploration across a range of physical science domains.

Text-conditioned molecular generation aims to translate natural-language descriptions into chemical structures, enabling scientists to specify functional groups, scaffolds, and physicochemical constraints without handcrafted rules. Diffusion-based models, particularly latent diffusion models (LDMs), have recently shown promise by performing stochastic search in a continuous latent space that compactly captures molecular semantics. Yet existing methods rely on one-shot conditioning, where the entire prompt is encoded once and applied throughout diffusion, making it hard to satisfy all the requirements in the prompt. We discuss three outstanding challenges of one-shot conditioning generation, including the poor interpretability of the generated components, the failure to generate all substructures, and the overambition in considering all requirements simultaneously. We then propose three principles to address those challenges, motivated by which we propose Chain-of-Generation (CoG), a training-free multi-stage latent diffusion framework. CoG decomposes each prompt into curriculum-ordered semantic segments and progressively incorporates them as intermediate goals, guiding the denoising trajectory toward molecules that satisfy increasingly rich linguistic constraints. To reinforce semantic guidance, we further introduce a post-alignment learning phase that strengthens the correspondence between textual and molecular latent spaces. Extensive experiments on benchmark and real-world tasks demonstrate that CoG yields higher semantic alignment, diversity, and controllability than one-shot baselines, producing molecules that more faithfully reflect complex, compositional prompts while offering transparent insight into the generation process.

Molecular property prediction is fundamental to chemical engineering applications such as solvent screening. We present Socrates-Mol, a framework that transforms language models into empirical Bayesian reasoners through context engineering, addressing cold start problems without model fine-tuning. The system implements a reflective-prediction cycle where initial outputs serve as priors, retrieved molecular cases provide evidence, and refined predictions form posteriors, extracting reusable chemical rules from sparse data. We introduce ranking tasks aligned with industrial screening priorities and employ cross-model self-consistency across five language models to reduce variance. Experiments on amine solvent LogP prediction reveal task-dependent patterns: regression achieves 72% MAE reduction and 112% R-squared improvement through self-consistency, while ranking tasks show limited gains due to systematic multi-model biases. The framework reduces deployment costs by over 70% compared to full fine-tuning, providing a scalable solution for molecular property prediction while elucidating the task-adaptive nature of self-consistency mechanisms.

Large Language Models have shown strong potential as rerankers to enhance the overall performance of RAG systems. However, existing reranking paradigms are constrained by a core theoretical and practical dilemma: Pointwise methods, while simple and highly flexible, evaluate documents independently, making them prone to the Ranking Myopia Trap, overlooking the relative importance between documents. In contrast, Listwise methods can perceive the global ranking context, but suffer from inherent List Rigidity, leading to severe scalability and flexibility issues when handling large candidate sets. To address these challenges, we propose Groupwise, a novel reranking paradigm. In this approach, the query and a group of candidate documents are jointly fed into the model, which performs within-group comparisons to assign individual relevance scores to each document. This design retains the flexibility of Pointwise methods while enabling the comparative capability of Listwise methods. We further adopt GRPO for model training, equipped with a heterogeneous reward function that integrates ranking metrics with a distributional reward aimed at aligning score distributions across groups. To overcome the bottleneck caused by the scarcity of high quality labeled data, we further propose an innovative pipeline for synthesizing high quality retrieval and ranking data. The resulting data can be leveraged not only for training the reranker but also for training the retriever. Extensive experiments validate the effectiveness of our approach. On two reasoning intensive retrieval benchmarks, BRIGHT and R2MED.

Emergency responders managing hazardous material HAZMAT incidents face critical, time-sensitive decisions, manually navigating extensive chemical guidelines. We investigate whether today's language models can assist responders by rapidly and reliably understanding critical information, identifying hazards, and providing recommendations. We introduce the Chemical Emergency Response Evaluation Framework (ChEmREF), a new benchmark comprising questions on 1,035 HAZMAT chemicals from the Emergency Response Guidebook and the PubChem Database. ChEmREF is organized into three tasks: (1) translation of chemical representation between structured and unstructured forms (e.g., converting C2H6O to ethanol), (2) emergency response generation (e.g., recommending appropriate evacuation distances) and (3) domain knowledge question answering from chemical safety and certification exams. Our best evaluated models received an exact match of 68.0% on unstructured HAZMAT chemical representation translation, a LLM Judge score of 52.7% on incident response recommendations, and a multiple-choice accuracy of 63.9% on HAMZAT examinations. These findings suggest that while language models show potential to assist emergency responders in various tasks, they require careful human oversight due to their current limitations.

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.

Grain Growth strongly influences the mechanical behavior of materials, making its prediction a key objective in microstructural engineering. In this study, several deep learning approaches were evaluated, including recurrent neural networks (RNN), long short-term memory (LSTM), temporal convolutional networks (TCN), and transformers, to forecast grain size distributions during grain growth. Unlike full-field simulations, which are computationally demanding, the present work relies on mean-field statistical descriptors extracted from high-fidelity simulations. A dataset of 120 grain growth sequences was processed into normalized grain size distributions as a function of time. The models were trained to predict future distributions from a short temporal history using a recursive forecasting strategy. Among the tested models, the LSTM network achieved the highest accuracy (above 90\%) and the most stable performance, maintaining physically consistent predictions over extended horizons while reducing computation time from about 20 minutes per sequence to only a few seconds, whereas the other architectures tended to diverge when forecasting further in time. These results highlight the potential of low-dimensional descriptors and LSTM-based forecasting for efficient and accurate microstructure prediction, with direct implications for digital twin development and process optimization.

Understanding reactor-pressure-vessel steel microstructure is crucial for predicting mechanical properties, as carbide precipitates both strengthen the alloy and can initiate cracks. In scanning electron microscopy images, gray-value overlap between carbides and matrix makes simple thresholding ineffective. We present a data-efficient segmentation pipeline using a lightweight U-Net (30.7~M parameters) trained on just \textbf{10 annotated scanning electron microscopy images}. Despite limited data, our model achieves a \textbf{Dice-Sørensen coefficient of 0.98}, significantly outperforming the state-of-the-art in the field of metallurgy (classical image analysis: 0.85), while reducing annotation effort by one order of magnitude compared to the state-of-the-art data efficient segmentation model. This approach enables rapid, automated carbide quantification for alloy design and generalizes to other steel types, demonstrating the potential of data-efficient deep learning in reactor-pressure-vessel steel analysis.

The discovery of novel Ionic Liquids (ILs) is hindered by critical challenges in property prediction, including limited data, poor model accuracy, and fragmented workflows. Leveraging the power of Large Language Models (LLMs), we introduce AIonopedia, to the best of our knowledge, the first LLM agent for IL discovery. Powered by an LLM-augmented multimodal domain foundation model for ILs, AIonopedia enables accurate property predictions and incorporates a hierarchical search architecture for molecular screening and design. Trained and evaluated on a newly curated and comprehensive IL dataset, our model delivers superior performance. Complementing these results, evaluations on literature-reported systems indicate that the agent can perform effective IL modification. Moving beyond offline tests, the practical efficacy was further confirmed through real-world wet-lab validation, in which the agent demonstrated exceptional generalization capabilities on challenging out-of-distribution tasks, underscoring its ability to accelerate real-world IL discovery.

Spin coating polymer thin films to achieve specific mechanical properties is inherently a multi-objective optimization problem. We present a framework that integrates an active Pareto front learning algorithm (PyePAL) with visualization and explainable AI techniques to optimize processing parameters. PyePAL uses Gaussian process models to predict objective values (hardness and elasticity) from the design variables (spin speed, dilution, and polymer mixture), guiding the adaptive selection of samples toward promising regions of the design space. To enable interpretable insights into the high-dimensional design space, we utilize UMAP (Uniform Manifold Approximation and Projection) for two-dimensional visualization of the Pareto front exploration. Additionally, we incorporate fuzzy linguistic summaries, which translate the learned relationships between process parameters and performance objectives into linguistic statements, thus enhancing the explainability and understanding of the optimization results. Experimental results demonstrate that our method efficiently identifies promising polymer designs, while the visual and linguistic explanations facilitate expert-driven analysis and knowledge discovery.