In industrial settings, surface defects on steel can significantly compromise its service life and elevate potential safety risks. Traditional defect detection methods predominantly rely on manual inspection, which suffers from low efficiency and high costs. Although automated defect detection approaches based on Convolutional Neural Networks(e.g., Mask R-CNN) have advanced rapidly, their reliability remains challenged due to data annotation uncertainties during deep model training and overfitting issues. These limitations may lead to detection deviations when processing the given new test samples, rendering automated detection processes unreliable. To address this challenge, we first evaluate the detection model's practical performance through calibration data that satisfies the independent and identically distributed (i.i.d) condition with test data. Specifically, we define a loss function for each calibration sample to quantify detection error rates, such as the complement of recall rate and false discovery rate. Subsequently, we derive a statistically rigorous threshold based on a user-defined risk level to identify high-probability defective pixels in test images, thereby constructing prediction sets (e.g., defect regions). This methodology ensures that the expected error rate (mean error rate) on the test set remains strictly bounced by the predefined risk level. Additionally, we observe a negative correlation between the average prediction set size and the risk level on the test set, establishing a statistically rigorous metric for assessing detection model uncertainty. Furthermore, our study demonstrates robust and efficient control over the expected test set error rate across varying calibration-to-test partitioning ratios, validating the method's adaptability and operational effectiveness.

Large language models (LLMs) are a transformational capability at the frontier of artificial intelligence and machine learning that can support decision-makers in addressing pressing societal challenges such as extreme natural hazard events. As generalized models, LLMs often struggle to provide context-specific information, particularly in areas requiring specialized knowledge. In this work we propose a retrieval-augmented generation (RAG)-based multi-agent LLM system to support analysis and decision-making in the context of natural hazards and extreme weather events. As a proof of concept, we present WildfireGPT, a specialized system focused on wildfire hazards. The architecture employs a user-centered, multi-agent design to deliver tailored risk insights across diverse stakeholder groups. By integrating natural hazard and extreme weather projection data, observational datasets, and scientific literature through an RAG framework, the system ensures both the accuracy and contextual relevance of the information it provides. Evaluation across ten expert-led case studies demonstrates that WildfireGPT significantly outperforms existing LLM-based solutions for decision support.

We present a design called Proof of Gradient Optimization (PoGO) for blockchain consensus, where miners produce veri fiable evidence of training large-scale machine-learning models. Bu ilding on previous work [1,2,3], we incorporate quantized gradients (4-bit precision [7] [8][9]) to reduce storage and computation requirements, wh ile still preserving the ability of verifiers to check that real progress h as been made on lowering the model's loss. Additionally, we employ Merkl e proofs over the full 32-bit model to handle large parameter sets and to enable random leaf checks with minimal on-chain data. We illustrate these ideas using GPT-3 (175B parameters) [5] as a reference example and also r efer to smaller but high-performance models (e.g., Gemma 3 with 27B parameters). We provide an empirical cost analysis showing that ve rification is significantly cheaper than training, thanks in part to quant ization and sampling. We also discuss the necessity of longer block time s (potentially hours) when incorporating meaningful training steps, the t rade-offs when using specialized GPU hardware, and how binary diffs may incr ementally optimize updates. Finally, we note that fine-tuning can be ha ndled in a similar manner, merely changing the dataset and the manner o f sampling but preserving the overall verification flow. Our protocol al lows verifiers to issue either positive or negative attestations; these are aggregated at finalization to either confirm the update or slash the miner.

Accurately predicting chemical reactions is essential for driving innovation in synthetic chemistry, with broad applications in medicine, manufacturing, and agriculture. At the same time, reaction prediction is a complex problem which can be both time-consuming and resource-intensive for chemists to solve. Deep learning methods offer an appealing solution by enabling high-throughput reaction prediction. However, many existing models are trained on the US Patent Office dataset and treat reactions as overall transformations: mapping reactants directly to products with limited interpretability or mechanistic insight. To address this, we introduce PMechRP (Polar Mechanistic Reaction Predictor), a system that trains machine learning models on the PMechDB dataset, which represents reactions as polar elementary steps that capture electron flow and mechanistic detail. To further expand model coverage and improve generalization, we augment PMechDB with a diverse set of combinatorially generated reactions. We train and compare a range of machine learning models, including transformer-based, graph-based, and two-step siamese architectures. Our best-performing approach was a hybrid model, which combines a 5-ensemble of Chemformer models with a two-step Siamese framework to leverage the accuracy of transformer architectures, while filtering away "alchemical" products using the two-step network predictions. For evaluation, we use a test split of the PMechDB dataset and additionally curate a human benchmark dataset consisting of complete mechanistic pathways extracted from an organic chemistry textbook. Our hybrid model achieves a top-10 accuracy of 94.9% on the PMechDB test set and a target recovery rate of 84.9% on the pathway dataset.

The acoustic response of an object can reveal a lot about its global state, for example its material properties or the extrinsic contacts it is making with the world. In this work, we build an active acoustic sensing gripper equipped with two piezoelectric fingers: one for generating signals, the other for receiving them. By sending an acoustic vibration from one finger to the other through an object, we gain insight into an object's acoustic properties and contact state. We use this system to classify objects, estimate grasping position, estimate poses of internal structures, and classify the types of extrinsic contacts an object is making with the environment. Using our contact type classification model, we tackle a standard long-horizon manipulation problem: peg insertion. We use a simple simulated transition model based on the performance of our sensor to train an imitation learning policy that is robust to imperfect predictions from the classifier. We finally demonstrate the policy on a UR5 robot with active acoustic sensing as the only feedback.

Atom probe tomography (APT) is a burgeoning characterization technique that provides compositional mapping of materials in three-dimensions at near-atomic scale. Since its significant expansion in the past 30 years, we estimate that one million APT datasets have been collected, each containing millions to billions of individual ions. Their analysis and the extraction of microstructural information has largely relied upon individual users whose varied level of expertise causes clear and documented bias. Current practices hinder efficient data processing, and make challenging standardization and the deployment of data analysis workflows that would be compliant with FAIR data principles. Over the past decade, building upon the long-standing expertise of the APT community in the development of advanced data processing or data mining techniques, there has been a surge of novel machine learning (ML) approaches aiming for user-independence, and that are efficient, reproducible, and robust from a statistics perspective. Here, we provide a snapshot review of this rapidly evolving field. We begin with a brief introduction to APT and the nature of the APT data. This is followed by an overview of relevant ML algorithms and a comprehensive review of their applications to APT. We also discuss how ML can enable discoveries beyond human capability, offering new insights into the mechanisms within materials. Finally, we provide guidance for future directions in this domain.

AI-powered autonomous experimentation (AI/AE) can accelerate materials discovery but its effectiveness for electronic materials is hindered by data scarcity from lengthy and complex design-fabricate-test-analyze cycles. Unlike experienced human scientists, even advanced AI algorithms in AI/AE lack the adaptability to make informative real-time decisions with limited datasets. Here, we address this challenge by developing and implementing an AI decision interface on our AI/AE system. The central element of the interface is an AI advisor that performs real-time progress monitoring, data analysis, and interactive human-AI collaboration for actively adapting to experiments in different stages and types. We applied this platform to an emerging type of electronic materials-mixed ion-electron conducting polymers (MIECPs) -- to engineer and study the relationships between multiscale morphology and properties. Using organic electrochemical transistors (OECT) as the testing-bed device for evaluating the mixed-conducting figure-of-merit -- the product of charge-carrier mobility and the volumetric capacitance (μC*), our adaptive AI/AE platform achieved a 150% increase in μC* compared to the commonly used spin-coating method, reaching 1,275 F cm-1 V-1 s-1 in just 64 autonomous experimental trials. A study of 10 statistically selected samples identifies two key structural factors for achieving higher volumetric capacitance: larger crystalline lamellar spacing and higher specific surface area, while also uncovering a new polymer polymorph in this material.

Accurate prediction and stabilization of blast furnace temperatures are crucial for optimizing the efficiency and productivity of steel production. Traditional methods often struggle with the complex and non-linear nature of the temperature fluctuations within blast furnaces. This paper proposes a novel approach that combines hybrid quantum machine learning with pulverized coal injection control to address these challenges. By integrating classical machine learning techniques with quantum computing algorithms, we aim to enhance predictive accuracy and achieve more stable temperature control. For this we utilized a unique prediction-based optimization method. Our method leverages quantum-enhanced feature space exploration and the robustness of classical regression models to forecast temperature variations and optimize pulverized coal injection values. Our results demonstrate a significant improvement in prediction accuracy over 25 percent and our solution improved temperature stability to +-7.6 degrees of target range from the earlier variance of +-50 degrees, highlighting the potential of hybrid quantum machine learning models in industrial steel production applications.

Recent advances in self-supervised deep learning have improved our ability to quantify cellular morphological changes in high-throughput microscopy screens, a process known as morphological profiling. However, most current methods only learn from images, despite many screens being inherently multimodal, as they involve both a chemical or genetic perturbation as well as an image-based readout. We hypothesized that incorporating chemical compound structure during self-supervised pre-training could improve learned representations of images in high-throughput microscopy screens. We introduce a representation learning framework, MICON (Molecular-Image Contrastive Learning), that models chemical compounds as treatments that induce counterfactual transformations of cell phenotypes. MICON significantly outperforms classical hand-crafted features such as CellProfiler and existing deep-learning-based representation learning methods in challenging evaluation settings where models must identify reproducible effects of drugs across independent replicates and data-generating centers. We demonstrate that incorporating chemical compound information into the learning process provides consistent improvements in our evaluation setting and that modeling compounds specifically as treatments in a causal framework outperforms approaches that directly align images and compounds in a single representation space. Our findings point to a new direction for representation learning in morphological profiling, suggesting that methods should explicitly account for the multimodal nature of microscopy screening data.

Machine learning and Bayesian optimization (BO) algorithms can significantly accelerate the optimization of chemical reactions. Transfer learning can bolster the effectiveness of BO algorithms in low-data regimes by leveraging pre-existing chemical information or data outside the direct optimization task (i.e., source data). Large language models (LLMs) have demonstrated that chemical information present in foundation training data can give them utility for processing chemical data. Furthermore, they can be augmented with and help synthesize potentially multiple modalities of source chemical data germane to the optimization task. In this work, we examine how chemical information from LLMs can be elicited and used for transfer learning to accelerate the BO of reaction conditions to maximize yield. Specifically, we show that a survey-like prompting scheme and preference learning can be used to infer a utility function which models prior chemical information embedded in LLMs over a chemical parameter space; we find that the utility function shows modest correlation to true experimental measurements (yield) over the parameter space despite operating in a zero-shot setting. Furthermore, we show that the utility function can be leveraged to focus BO efforts in promising regions of the parameter space, improving the yield of the initial BO query and enhancing optimization in 4 of the 6 datasets studied. Overall, we view this work as a step towards bridging the gap between the chemistry knowledge embedded in LLMs and the capabilities of principled BO methods to accelerate reaction optimization.