Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines with the inherently hierarchical and rule-governed structure of chemical information. To address this, we propose ChemOrch, a framework that synthesizes chemically grounded instruction-response pairs through a two-stage process: task-controlled instruction generation and tool-aware response construction. ChemOrch enables controllable diversity and levels of difficulty for the generated tasks, and ensures response precision through tool planning & distillation, and tool-based self-repair mechanisms. The effectiveness of ChemOrch is evaluated based on: 1) the high quality of generated instruction data, demonstrating superior diversity and strong alignment with chemical constraints; 2) the reliable generation of evaluation tasks that more effectively reveal LLM weaknesses in chemistry; and 3) the significant improvement of LLM chemistry capabilities when the generated instruction data are used for fine-tuning. Our work thus represents a critical step toward scalable and verifiable chemical intelligence in LLMs.

Monitoring chemical processes is essential to prevent catastrophic failures, optimize costs and profits, and ensure the safety of employees and the environment. A key component of modern monitoring systems is the automated detection of anomalies in sensor data over time, called time series, enabling partial automation of plant operation and adding additional layers of supervision to crucial components. The development of anomaly detection methods in this domain is challenging, since real chemical process data are usually proprietary, and simulated data are generally not a sufficient replacement. In this paper, we present NoBOOM, the first collection of datasets for anomaly detection in real-world chemical process data, including labeled data from a running process at our industry partner BASF SE -- one of the world's leading chemical companies -- and several chemical processes run in laboratory scale and pilot scale plants. While we are not able to share every detail about the industrial process, for the laboratory and pilot scale plants, we provide comprehensive information on plant configuration, process operation, and, in particular, anomaly events, enabling a differentiated analysis of anomaly detection methods. To demonstrate the complexity of the benchmark, we analyze the data with regard to common issues of time-series anomaly detection (TSAD) benchmarks, including potential triviality and bias.

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Agentic reinforcement learning (RL) enables LLM agents to improve continuously from environment rewards, yet the resulting policies do not systematically accumulate reusable strategies that generalize across tasks. Modular skills can provide such reusable strategies, yet existing skill-augmented RL methods decouple skill creation from policy optimization, risking adopting skills that conflict with the evolving policy. Inspired by Anthropic's Skill Creator, we introduce RESKILL, an RL-in-the-loop skill creation framework that reconciles skill evolution with policy learning. RESKILL exploits the group-wise structure of GRPO to naturally embed three mechanisms with only marginal additional overhead: (1) an assertion-driven skill creator that diagnoses failures from past experience and proposes conditional, trigger-based skill revisions; (2) within-group rollout sampling that enables controlled comparison of skill versions, capturing which version best supports the policy's ongoing learning; and (3) Thompson Sampling with adaptive discounting to balance exploration and exploitation in skill version selection as the policy evolves. Across several domains, RESKILL consistently outperforms existing memory and skill-based RL methods, with the largest gains on unseen tasks. Analysis of the skill lifecycle shows skills being automatically created, tested, refined, and pruned as the policy improves, demonstrating reconciled skill-policy co-evolution.

Plus: Anthropic is now valued higher than OpenAI. How a new extraction process could unlock the world's lithium A new method for extracting lithium could cut costs and emissions from one of the world's most important materials for EVs and energy storage. The technique uses a weak acid to dissolve silicate minerals. That frees not only the lithium but also other useful materials, including alumina and silica. "At scale, we believe this will be the lowest-cost way of sourcing lithium in the world," says Yet-Ming Chiang, an MIT professor who co-authored a study of the process published yesterday in . Startup Rock Zero is already working to commercialize the research.

Numeric tabular datasets are the dominant data format in scientific practice, yet large language models lack native mechanisms for representing numeric datasets in a meaningful way across heterogeneous feature spaces. Existing approaches either target predictive modeling over individual datasets, which requires a shared set of variable definitions, or lack mechanisms for interpretable cross-dataset alignment. The proposed methodology characterizes numeric tabular datasets through structured exploratory data analysis descriptors, embeds those descriptors into a shared vector space using a pretrained sentence transformer, and quantifies cross-dataset similarity via Canonical Correlation Analysis (CCA). Furthermore, a penalized formulation of CCA is applied to recover sparse, interpretable variable-level correspondences between datasets, identifying which statistical descriptors or variable-level quantities drive cross-dataset alignment without requiring shared variable names or feature conventions. Differential privacy is optionally applied to the descriptor set prior to embedding, supporting deployment in sensitive data contexts without requiring access to raw observations at time of comparison. The methodology is evaluated across 15 datasets spanning general-purpose benchmarks, materials informatics, and nuclear-grade graphite characterization. Results demonstrate a total P@1 score of 0.9, with known nearest-neighbor retrieval and cluster structure remaining robust across embedding ablations and differential privacy budgets. The proposed framework provides a principled pathway for integrating heterogeneous numeric data into retrieval-augmented generation pipelines while preserving statistical context, with direct applications to data-driven algorithm selection and simulation model initialization for unknown datasets.

Spectral deconvolution is essential for extracting peak structures that encode material properties and chemical structures, but conventional automated methods often fail when spectra contain high-intensity noise or unknown background components. In practice, scientists rarely interpret spectra in isolation. Instead, they identify physically meaningful peaks by relating spectral structures to auxiliary information such as physical-property values, chemical structures, and trends across related measurements. Here, we propose a Bayesian framework that integrates spectral deconvolution with a model of expert scientific reasoning. In this work, expert scientific reasoning refers to the practice of evaluating candidate spectral structures by their consistency with independently measured physical-property values, rather than to manual expert intervention during inference. We formalize this reasoning as a physical-property regression layer, implemented using Gaussian process regression, and couple it with Bayesian spectral deconvolution. By averaging the physical-property likelihood over posterior predictive spectra inferred from Bayesian spectral deconvolution, the proposed method selects spectral models according to the consistency between inferred spectral structures and physical-property information. We validate the framework using synthetic spectra with high-intensity noise or unknown backgrounds and infrared spectra of poly(lactic acid). The method recovers physically meaningful peak structures that conventional Bayesian spectral deconvolution misses or misidentifies from spectra alone, including weak peaks in poly(lactic acid) IR spectra related to measured degradation rates. These results demonstrate that integrating expert scientific reasoning with Bayesian spectral deconvolution enables robust peak estimation under conditions where spectrum-only inference is unreliable.

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Tabular data underpins most high-value prediction problems in science and industry, and TabPFN has driven the foundation model revolution for this modality. Designed with feedback from our users, TabPFN-3 builds on this foundation to scale state-of-the-art performance to datasets with 1M training rows and substantially reduce training and inference time. Pretrained exclusively on synthetic data from our prior, TabPFN-3 dramatically pushes the frontier of tabular prediction and brings substantial gains on time series, relational, and tabular-text data. On the standard tabular benchmark TabArena, a forward pass of TabPFN-3 outperforms all other models, including tuned and ensembled baselines, by a significant margin, and pareto-dominates the speed/performance frontier. On more diverse datasets, TabPFN-3 ranks first on datasets with many classes, and beats 8-hour-tuned gradient-boosted-tree baselines on datasets up to 1M training rows and 200 features. TabPFN-3 introduces test-time compute scaling to tabular foundation models. Our API offering TabPFN-3-Plus (Thinking) exploits this to beat all non-TabPFN models by over 200 Elo on TabArena, rising to 420 Elo on the largest data subset, and outperforms AutoGluon 1.5 extreme while being 10x faster, without using LLMs, real data, internet search or any other model besides TabPFN. TabPFN-3 extends the capabilities of our models, enabling SOTA prediction on relational data (new SOTA foundation model on RelBenchV1) and tabular-text data (SOTA on TabSTAR via TabPFN-3-Plus); and improves existing integrations: a specialized checkpoint, TabPFN-TS-3, ranks 2nd on the time-series benchmark fev-bench, and SHAP-value computation is up to 120x faster. TabPFN-3 achieves this performance while being up to 20x faster than TabPFN-2.5. In addition, a reduced KV cache and row-chunking scale to 1M rows on one H100 with fast inference speed.

Nowadays refinery optimization utilizes sheer amounts of data, which can be handled with modern Linear Programming (LP) software, but the interpreting and applying the results remains challenging. Large petrochemical companies use massive models, with hundreds of thousands of input matrix elements. The LP solution is mathematically correct, but simplifications are made in the model, and data supply errors may occur. Therefore, further insight is needed to trust the results. The LP solver does not have a memory, so additional understanding could be gained by analyzing historical data and comparing it to the current plan. As such, machine learning approaches were suggested to support decision making based on the LP solution. Among these, Anomaly Detection tools are proposed to be used in tandem with the LP output. A transformed version of the popular ECOD methodology is applied. New methods are proposed to handle high-dimensional data: choosing the most informative pairs. Then, this is used alongside two 2D Anomaly Detection algorithms, revealing several business opportunities and data supply errors in the MOL refinery scheduling and planning architecture.