The growth and characterization of materials using empirical optimization typically requires a significant amount of expert time, experience, and resources. Several complementary characterization methods are routinely performed to determine the quality and properties of a grown sample. Machine learning (ML) can support the conventional approaches by using historical data to guide and provide speed and efficiency to the growth and characterization of materials. Specifically, ML can provide quantitative information from characterization data that is typically obtained from a different modality. In this study, we have investigated the feasibility of projecting the quantitative metric from microscopy measurements, such as atomic force microscopy (AFM), using data obtained from spectroscopy measurements, like Raman spectroscopy. Generative models were also trained to generate the full and specific features of the Raman and photoluminescence spectra from each other and the AFM images of the thin film MoS$_2$. The results are promising and have provided a foundational guide for the use of ML for the cross-modal characterization of materials for their accelerated, efficient, and cost-effective discovery.

A key problem in deep learning is data e ffi ciency.

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.