The widely adopted state-of-the-art Online Decision Transformer (ODT) still struggles when pretrained with low-reward offline data.

Corrosion poses a significant challenge to the performance of aluminum alloys, particularly in marine environments. This study investigates the application of machine learning (ML) algorithms to predict and optimize corrosion resistance, utilizing a comprehensive open-source dataset compiled from various sources. The dataset encompasses corrosion rate data and environmental conditions, preprocessed to standardize units and formats. We explored two different approaches, a direct approach, where the material's composition and environmental conditions were used as inputs to predict corrosion rates; and an inverse approach, where corrosion rate served as the input to identify suitable material compositions as output. We employed and compared three distinct ML methodologies for forward predictions: Random Forest regression, optimized via grid search; a feed-forward neural network, utilizing ReLU activation and Adam optimization; and Gaussian Process Regression (GPR), implemented with GPyTorch and employing various kernel functions. The Random Forest and neural network models provided predictive capabilities based on elemental compositions and environmental conditions. Notably, Gaussian Process Regression demonstrated superior performance, particularly with hybrid kernel functions. Log-transformed GPR further refined predictions. This study highlights the efficacy of ML, particularly GPR, in predicting corrosion rates and material properties.

Large language model (LLM) agent evaluators leverage specialized tools to ground the rational decision-making of LLMs, making them well-suited to aid in scientific discoveries, such as constrained retrosynthesis planning. Constrained retrosynthesis planning is an essential, yet challenging, process within chemistry for identifying synthetic routes from commercially available starting materials to desired target molecules, subject to practical constraints. Here, we present LARC, the first LLM-based Agentic framework for Retrosynthesis planning under Constraints. LARC incorporates agentic constraint evaluation, through an Agent-as-a-Judge, directly into the retrosynthesis planning process, using agentic feedback grounded in tool-based reasoning to guide and constrain route generation. We rigorously evaluate LARC on a carefully curated set of 48 constrained retrosynthesis planning tasks across 3 constraint types. LARC achieves a 72.9% success rate on these tasks, vastly outperforming LLM baselines and approaching human expert-level success in substantially less time. The LARC framework is extensible, and serves as a first step towards an effective agentic tool or a co-scientist to human experts for constrained retrosynthesis.

How much large language models (LLMs) can aid scientific discovery, notably in assisting academic peer review, is in heated debate. Between a literature digest and a human-comparable research assistant lies their practical application potential. We organize individual tasks that computer science studies employ in separate terms into a guided and robust workflow to evaluate LLMs' processing of academic text input. We employ four tasks in the assessment: content reproduction/comparison/scoring/reflection, each demanding a specific role of the LLM (oracle/judgmental arbiter/knowledgeable arbiter/collaborator) in assisting scholarly works, and altogether testing LLMs with questions that increasingly require intellectual capabilities towards a solid understanding of scientific texts to yield desirable solutions. We exemplify a rigorous performance evaluation with detailed instructions on the prompts. Adopting first-rate Information Systems articles at three top journals as the input texts and an abundant set of text metrics, we record a compromised performance of the leading LLM - Google's Gemini: its summary and paraphrase of academic text is acceptably reliable; using it to rank texts through pairwise text comparison is faintly scalable; asking it to grade academic texts is prone to poor discrimination; its qualitative reflection on the text is self-consistent yet hardly insightful to inspire meaningful research. This evidence against an endorsement of LLMs' text-processing capabilities is consistent across metric-based internal (linguistic assessment), external (comparing to the ground truth), and human evaluation, and is robust to the variations of the prompt. Overall, we do not recommend an unchecked use of LLMs in constructing peer reviews.

Bioprocesses are central to modern biotechnology, enabling sustainable production in pharmaceuticals, specialty chemicals, cosmetics, and food. However, developing high-performing processes is costly and complex, requiring iterative, multi-scale experimentation from microtiter plates to pilot reactors. Conventional Design of Experiments (DoE) approaches often struggle to address process scale-up and the joint optimization of reaction conditions and biocatalyst selection. We propose a multi-fidelity batch Bayesian optimization framework to accelerate bioprocess development and reduce experimental costs. The method integrates Gaussian Processes tailored for multi-fidelity modeling and mixed-variable optimization, guiding experiment selection across scales and biocatalysts. A custom simulation of a Chinese Hamster Ovary bioprocess, capturing non-linear and coupled scale-up dynamics, is used for benchmarking against multiple simulated industrial DoE baselines. Multiple case studies show how the proposed workflow can achieve a reduction in experimental costs and increased yield. This work provides a data-efficient strategy for bioprocess optimization and highlights future opportunities in transfer learning and uncertainty-aware design for sustainable biotechnology.

Large language models (LLMs) have shown promising performance across diverse domains. Many practical applications of LLMs, such as code completion and structured data extraction, require adherence to syntactic constraints specified by a formal language. Yet, due to their probabilistic nature, LLM output is not guaranteed to adhere to such formal languages. Prior work has proposed constrained decoding as a means to restrict LLM generation to particular formal languages. However, existing works are not applicable to the emerging paradigm of diffusion LLMs, when used in practical scenarios such as the generation of formally correct C++ or JSON output. In this paper we address this challenge and present the first constrained decoding method for diffusion models, one that can handle formal languages captured by context-free grammars. We begin by reducing constrained decoding to the more general additive infilling problem, which asks whether a partial output can be completed to a valid word in the target language. This problem also naturally subsumes the previously unaddressed multi-region infilling constrained decoding. We then reduce this problem to the task of deciding whether the intersection of the target language and a regular language is empty and present an efficient algorithm to solve it for context-free languages. Empirical results on various applications, such as C++ code infilling and structured data extraction in JSON, demonstrate that our method achieves near-perfect syntactic correctness while consistently preserving or improving functional correctness. Importantly, our efficiency optimizations ensure that the computational overhead remains practical.

These observations suggest the existence of a tradeoff between average robustness and robust fairness. We use var and rob.acc to denote the variance of class-wise robust accuracy, and average robust accuracy, respectively. We use var and rob.acc to denote the variance of class-wise robust accuracy, and average robust accuracy, respectively. B.1 Naturally Trained Linear model We use var and rob.acc to denote the variance of class-wise robust accuracy, and average robust accuracy, respectively. For any classifier f ( x) in Equation ( 2), we first calculate its natural risk.