We propose that small pretrained foundational generative language models with millions of parameters can be utilized as a general learning framework for sequence-based tasks. Our proposal overcomes the computational resource, skill set, and timeline challenges associated with training neural networks and language models from scratch. Further, our approach focuses on creating small and highly specialized models that can accurately execute a challenging task of which the base model is incapable of performing. We demonstrate that 125M, 350M, and 1.3B parameter pretrained foundational language models can be instruction fine-tuned with 10,000-to-1,000,000 instruction examples to achieve near state-of-the-art results on challenging cheminformatics tasks. We also demonstrate the role of successive language model fine-tuning epochs on improved outcomes, as well as the importance of both data formatting and pretrained foundational language model selection for instruction fine-tuning success.

Recent advancements in federated learning (FL) have produced models that retain user privacy by training across multiple decentralized devices or systems holding local data samples. However, these strategies often neglect the inherent challenges of statistical heterogeneity and vulnerability to adversarial attacks, which can degrade model robustness and fairness. Personalized FL strategies offer some respite by adjusting models to fit individual client profiles, yet they tend to neglect server-side aggregation vulnerabilities. To address these issues, we propose Reinforcement Federated Learning (RFL), a novel framework that leverages deep reinforcement learning to adaptively optimize client contribution during aggregation, thereby enhancing both model robustness against malicious clients and fairness across participants under non-identically distributed settings. To achieve this goal, we propose a meticulous approach involving a Deep Deterministic Policy Gradient-based algorithm for continuous control of aggregation weights, an innovative client selection method based on model parameter distances, and a reward mechanism guided by validation set performance. Empirically, extensive experiments demonstrate that, in terms of robustness, RFL outperforms the state-of-the-art methods, while maintaining comparable levels of fairness, offering a promising solution to build resilient and fair federated systems.

Despite significant popularity, Large-language Models (LLMs) require explicit, contextual facts to support domain-specific knowledge-intensive tasks in the design process. The applications built using LLMs should hence adopt Retrieval-Augmented Generation (RAG) to better suit the design process. In this article, we present a data-driven method to identify explicit facts from patent documents that provide standard descriptions of over 8 million artefacts. In our method, we train roBERTa Transformer-based sequence classification models using our dataset of 44,227 sentences and facts. Upon classifying tokens in a sentence as entities or relationships, our method uses another classifier to identify specific relationship tokens for a given pair of entities so that explicit facts of the form head entity :: relationship :: tail entity are identified. In the benchmark approaches for constructing facts, we use linear classifiers and Graph Neural Networks (GNNs) both incorporating BERT Transformer-based token embeddings to predict associations among the entities and relationships. We apply our method to 4,870 fan system related patents and populate a knowledge base of around 3 million facts. Upon retrieving the facts representing generalisable domain knowledge and the knowledge of specific subsystems and issues, we demonstrate how these facts contextualise LLMs for generating text that is more relevant to the design process.

A pivotal aspect in the design of neural networks lies in selecting activation functions, crucial for introducing nonlinear structures that capture intricate input-output patterns. While the effectiveness of adaptive or trainable activation functions has been studied in domains with ample data, like image classification problems, significant gaps persist in understanding their influence on classification accuracy and predictive uncertainty in settings characterized by limited data availability. This research aims to address these gaps by investigating the use of two types of adaptive activation functions. These functions incorporate shared and individual trainable parameters per hidden layer and are examined in three testbeds derived from additive manufacturing problems containing fewer than one hundred training instances. Our investigation reveals that adaptive activation functions, such as Exponential Linear Unit (ELU) and Softplus, with individual trainable parameters, result in accurate and confident prediction models that outperform fixed-shape activation functions and the less flexible method of using identical trainable activation functions in a hidden layer. Therefore, this work presents an elegant way of facilitating the design of adaptive neural networks in scientific and engineering problems.

Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they currently fall short in being practical materials science tools. In this position paper, we show relevant failure cases of LLMs in materials science that reveal current limitations of LLMs related to comprehending and reasoning over complex, interconnected materials science knowledge. Given those shortcomings, we outline a framework for developing Materials Science LLMs (MatSci-LLMs) that are grounded in materials science knowledge and hypothesis generation followed by hypothesis testing. The path to attaining performant MatSci-LLMs rests in large part on building high-quality, multi-modal datasets sourced from scientific literature where various information extraction challenges persist. As such, we describe key materials science information extraction challenges which need to be overcome in order to build large-scale, multi-modal datasets that capture valuable materials science knowledge. Finally, we outline a roadmap for applying future MatSci-LLMs for real-world materials discovery via: 1. Automated Knowledge Base Generation; 2. Automated In-Silico Material Design; and 3. MatSci-LLM Integrated Self-Driving Materials Laboratories.

In response to the global shift towards renewable energy resources, the production of green hydrogen through electrolysis is emerging as a promising solution. Modular electrolysis plants, designed for flexibility and scalability, offer a dynamic response to the increasing demand for hydrogen while accommodating the fluctuations inherent in renewable energy sources. However, optimizing their operation is challenging, especially when a large number of electrolysis modules needs to be coordinated, each with potentially different characteristics. To address these challenges, this paper presents a decentralized scheduling model to optimize the operation of modular electrolysis plants using the Alternating Direction Method of Multipliers. The model aims to balance hydrogen production with fluctuating demand, to minimize the marginal Levelized Cost of Hydrogen (mLCOH), and to ensure adaptability to operational disturbances. A case study validates the accuracy of the model in calculating mLCOH values under nominal load conditions and demonstrates its responsiveness to dynamic changes, such as electrolyzer module malfunctions and scale-up scenarios.

The news: An AI chatbot helped increase the number of patients referred for mental-health services through England's National Health Service (NHS), particularly among underrepresented groups who are less likely to seek help, new research has found. What happened: The new study from the AI company Limbic, examined data from 129,400 people visiting websites to refer themselves to 28 mental health services across England, half of which used the chatbot on their website and half of which did not. The number of referrals from services using the Limbic chatbot rose by 15% during the study's three-month time period, compared with a 6% rise in referrals for the services that weren't using it. We are having the wrong debate about Biden's decision on liquefied natural gas Late last month, the Biden administration announced it's suspending permit applications for exporting liquefied natural gas (LNG) as it reevaluates the economic, environmental, and climate impacts of the fuel. LNG is produced by cooling natural gas into a liquid state, making it easier to store and ship to overseas markets.

In the pursuit of novel catalyst development to address pressing environmental concerns and energy demand, conventional design and optimization methods often fall short due to the complexity and vastness of the catalyst parameter space. The advent of Machine Learning (ML) has ushered in a new era in the field of catalyst optimization, offering potential solutions to the shortcomings of traditional techniques. However, existing methods fail to effectively harness the wealth of information contained within the burgeoning body of scientific literature on catalyst synthesis. To address this gap, this study proposes an innovative Artificial Intelligence (AI) workflow that integrates Large Language Models (LLMs), Bayesian optimization, and an active learning loop to expedite and enhance catalyst optimization. Our methodology combines advanced language understanding with robust optimization strategies, effectively translating knowledge extracted from diverse literature into actionable parameters for practical experimentation and optimization. In this article, we demonstrate the application of this AI workflow in the optimization of catalyst synthesis for ammonia production. The results underscore the workflow's ability to streamline the catalyst development process, offering a swift, resource-efficient, and highprecision alternative to conventional methods. Keywords: Catalysts; Large Language Models; Active Learning; Bayesian Optimization; Ammonia Synthesis 1. Introduction The development of novel catalysts to address increasing energy demand and consumption has become an urgent task in the realm of renewable energy This surge is driven not only by escalating demands from applications in process optimization, yield improvement, and energy saving but also by a heightened awareness and concern for environmental issues, particularly the increase in carbon dioxide emissions. Several optimization strategies are conventionally employed to identify the optimal set of condition parameters, thereby enhancing the performance of the catalyst. The'One Factor At a Time' (OFAT) method is frequently employed as an alternative technique for chemical process optimization and comprehension While these conventional optimization methods and their advancements have undeniably made significant contributions to the field, certain gaps persist that limit their full potential in optimizing catalyst synthesis. The predominant reliance on the empirical knowledge and intuition of seasoned chemists, while invaluable, is not systematically scalable and transferable. Techniques like OFAT and DoE, though statistically rigorous, are often unable to keep pace with the sheer complexity and vastness of the catalyst parameter space, leaving much of it unexplored and underutilized.

With the advent of artificial intelligence (AI) and machine learning (ML), various domains of science and engineering communites has leveraged data-driven surrogates to model complex systems from numerous sources of information (data). The proliferation has led to significant reduction in cost and time involved in development of superior systems designed to perform specific functionalities. A high proposition of such surrogates are built extensively fusing multiple sources of data, may it be published papers, patents, open repositories, or other resources. However, not much attention has been paid to the differences in quality and comprehensiveness of the known and unknown underlying physical parameters of the information sources that could have downstream implications during system optimization. Towards resolving this issue, a multi-source data fusion framework based on Latent Variable Gaussian Process (LVGP) is proposed. The individual data sources are tagged as a characteristic categorical variable that are mapped into a physically interpretable latent space, allowing the development of source-aware data fusion modeling. Additionally, a dissimilarity metric based on the latent variables of LVGP is introduced to study and understand the differences in the sources of data. The proposed approach is demonstrated on and analyzed through two mathematical (representative parabola problem, 2D Ackley function) and two materials science (design of FeCrAl and SmCoFe alloys) case studies. From the case studies, it is observed that compared to using single-source and source unaware ML models, the proposed multi-source data fusion framework can provide better predictions for sparse-data problems, interpretability regarding the sources, and enhanced modeling capabilities by taking advantage of the correlations and relationships among different sources.

Density Functional Theory (DFT) accurately predicts the quantum chemical properties of molecules, but scales as $O(N_{\text{electrons}}^3)$. Sch\"utt et al. (2019) successfully approximate DFT 1000x faster with Neural Networks (NN). Arguably, the biggest problem one faces when scaling to larger molecules is the cost of DFT labels. For example, it took years to create the PCQ dataset (Nakata & Shimazaki, 2017) on which subsequent NNs are trained within a week. DFT labels molecules by minimizing energy $E(\cdot )$ as a "loss function." We bypass dataset creation by directly training NNs with $E(\cdot )$ as a loss function. For comparison, Sch\"utt et al. (2019) spent 626 hours creating a dataset on which they trained their NN for 160h, for a total of 786h; our method achieves comparable performance within 31h.