Power-to-Hydrogen is crucial for the renewable energy transition, yet existing literature lacks business models for the significant excess heat it generates. This study addresses this by evaluating three models for selling electrolyzer-generated heat to district heating grids: constant, flexible, and renewable-source hydrogen production, with and without heat sales. Using agent-based modeling and multi-criteria decision-making methods (VIKOR, TOPSIS, PROMETHEE), it finds that selling excess heat can cut hydrogen production costs by 5.6%. The optimal model operates flexibly with electricity spot prices, includes heat sales, and maintains a hydrogen price of 3.3 EUR/kg. Environmentally, hydrogen production from grid electricity could emit up to 13,783.8 tons of CO2 over four years from 2023. The best economic and environmental model uses renewable sources and sells heat at 3.5 EUR/kg

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction types and exploring alternative synthetic pathways. This paper presents BatGPT-Chem, a large language model with 15 billion parameters, tailored for enhanced retrosynthesis prediction. Integrating chemical tasks via a unified framework of natural language and SMILES notation, this approach synthesizes extensive instructional data from an expansive chemical database. Employing both autoregressive and bidirectional training techniques across over one hundred million instances, BatGPT-Chem captures a broad spectrum of chemical knowledge, enabling precise prediction of reaction conditions and exhibiting strong zero-shot capabilities. Superior to existing AI methods, our model demonstrates significant advancements in generating effective strategies for complex molecules, as validated by stringent benchmark tests. BatGPT-Chem not only boosts the efficiency and creativity of retrosynthetic analysis but also establishes a new standard for computational tools in synthetic design. This development empowers chemists to adeptly address the synthesis of novel compounds, potentially expediting the innovation cycle in drug manufacturing and materials science. We release our trial platform at \url{https://www.batgpt.net/dapp/chem}.

In recent years, indoor air pollution has posed a significant threat to our society, claiming over 3.2 million lives annually. Developing nations, such as India, are most affected since lack of knowledge, inadequate regulation, and outdoor air pollution lead to severe daily exposure to pollutants. However, only a limited number of studies have attempted to understand how indoor air pollution affects developing countries like India. To address this gap, we present spatiotemporal measurements of air quality from 30 indoor sites over six months during summer and winter seasons. The sites are geographically located across four regions of type: rural, suburban, and urban, covering the typical low to middle-income population in India. The dataset contains various types of indoor environments (e.g., studio apartments, classrooms, research laboratories, food canteens, and residential households), and can provide the basis for data-driven learning model research aimed at coping with unique pollution patterns in developing countries. This unique dataset demands advanced data cleaning and imputation techniques for handling missing data due to power failure or network outages during data collection. Furthermore, through a simple speech-to-text application, we provide real-time indoor activity labels annotated by occupants. Therefore, environmentalists and ML enthusiasts can utilize this dataset to understand the complex patterns of the pollutants under different indoor activities, identify recurring sources of pollution, forecast exposure, improve floor plans and room structures of modern indoor designs, develop pollution-aware recommender systems, etc.

Large Language Models (LLMs) are highly sensitive to prompts, including additional context provided therein. As LLMs grow in capability, understanding their prompt-sensitivity becomes increasingly crucial for ensuring reliable and robust performance, particularly since evaluating these models becomes more challenging. In this work, we investigate how current models (Llama, Mixtral, Falcon) respond when presented with additional input from another model, mimicking a scenario where a more capable model -- or a system with access to more external information -- provides supplementary information to the target model. Across a diverse spectrum of question-answering tasks, we study how an LLM's response to multiple-choice questions changes when the prompt includes a prediction and explanation from another model. Specifically, we explore the influence of the presence of an explanation, the stated authoritativeness of the source, and the stated confidence of the supplementary input. Our findings reveal that models are strongly influenced, and when explanations are provided they are swayed irrespective of the quality of the explanation. The models are more likely to be swayed if the input is presented as being authoritative or confident, but the effect is small in size. This study underscores the significant prompt-sensitivity of LLMs and highlights the potential risks of incorporating outputs from external sources without thorough scrutiny and further validation. As LLMs continue to advance, understanding and mitigating such sensitivities will be crucial for their reliable and trustworthy deployment.

Artisanal and Small-Scale Gold Mining (ASGM) is a low-cost yet highly destructive mining practice, leading to environmental disasters across the world's tropical watersheds. The topic of ASGM spans multiple domains of research and information, including natural and social systems, and knowledge is often atomized across a diversity of media and documents. We therefore introduce a knowledge graph (ASGM-KG) that consolidates and provides crucial information about ASGM practices and their environmental effects. The current version of ASGM-KG consists of 1,899 triples extracted using a large language model (LLM) from documents and reports published by both non-governmental and governmental organizations. These documents were carefully selected by a group of tropical ecologists with expertise in ASGM. This knowledge graph was validated using two methods. First, a small team of ASGM experts reviewed and labeled triples as factual or non-factual. Second, we devised and applied an automated factual reduction framework that relies on a search engine and an LLM for labeling triples. Our framework performs as well as five baselines on a publicly available knowledge graph and achieves over 90 accuracy on our ASGM-KG validated by domain experts. ASGM-KG demonstrates an advancement in knowledge aggregation and representation for complex, interdisciplinary environmental crises such as ASGM.

Social evolutionary theory seeks to explain increases in the scale and complexity of human societies, from origins to present. Over the course of the twentieth century, social evolutionary theory largely fell out of favor as a way of investigating human history, just as advances in complex systems science and computer science saw the emergence of powerful new conceptions of complex systems, and in particular new methods of measuring complexity. We propose that these advances in our understanding of complex systems and computer science should be brought to bear on our investigations into human history. To that end, we present a new framework for modeling how human societies co-evolve with their biotic environments, recognizing that both a society and its environment are computers. This leads us to model the dynamics of each of those two systems using the same, new kind of computational machine, which we define here. For simplicity, we construe a society as a set of interacting occupations and technologies. Similarly, under such a model, a biotic environment is a set of interacting distinct ecological and climatic processes. This provides novel ways to characterize social complexity, which we hope will cast new light on the archaeological and historical records. Our framework also provides a natural way to formalize both the energetic (thermodynamic) costs required by a society as it runs, and the ways it can extract thermodynamic resources from the environment in order to pay for those costs -- and perhaps to grow with any left-over resources.

Reward machines allow the definition of rewards for temporally extended tasks and behaviors. Specifying "informative" reward machines can be challenging. One way to address this is to generate reward machines from a high-level abstract description of the learning environment, using techniques such as AI planning. However, previous planning-based approaches generate a reward machine based on a single (sequential or partial-order) plan, and do not allow maximum flexibility to the learning agent. In this paper we propose a new approach to synthesising reward machines which is based on the set of partial order plans for a goal. We prove that learning using such "maximally permissive" reward machines results in higher rewards than learning using RMs based on a single plan. We present experimental results which support our theoretical claims by showing that our approach obtains higher rewards than the single-plan approach in practice.

Understanding is a crucial yet elusive concept in artificial intelligence (AI). This work proposes a framework for analyzing understanding based on the notion of composability. Given any subject (e.g., a person or an AI), we suggest characterizing its understanding of an object in terms of its ability to process (compose) relevant inputs into satisfactory outputs from the perspective of a verifier. This highly universal framework can readily apply to non-human subjects, such as AIs, non-human animals, and institutions. Further, we propose methods for analyzing the inputs that enhance output quality in compositions, which we call catalysts. We show how the structure of a subject can be revealed by analyzing its components that act as catalysts and argue that a subject's learning ability can be regarded as its ability to compose inputs into its inner catalysts. Finally we examine the importance of learning ability for AIs to attain general intelligence. Our analysis indicates that models capable of generating outputs that can function as their own catalysts, such as language models, establish a foundation for potentially overcoming existing limitations in AI understanding.

Polymers play a crucial role in a wide array of applications due to their diverse and tunable properties. Establishing the relationship between polymer representations and their properties is crucial to the computational design and screening of potential polymers via machine learning. The quality of the representation significantly influences the effectiveness of these computational methods. Here, we present a self-supervised contrastive learning paradigm, PolyCL, for learning high-quality polymer representation without the need for labels. Our model combines explicit and implicit augmentation strategies for improved learning performance. The results demonstrate that our model achieves either better, or highly competitive, performances on transfer learning tasks as a feature extractor without an overcomplicated training strategy or hyperparameter optimisation. Further enhancing the efficacy of our model, we conducted extensive analyses on various augmentation combinations used in contrastive learning. This led to identifying the most effective combination to maximise PolyCL's performance.

Formal languages are essential for computer programming and are constructed to be easily processed by computers. In contrast, natural languages are much more challenging and instigated the field of Natural Language Processing (NLP). One major obstacle is the ubiquity of ambiguities. Recent advances in NLP have led to the development of large language models, which can resolve ambiguities with high accuracy. At the same time, quantum computers have gained much attention in recent years as they can solve some computational problems faster than classical computers. This new computing paradigm has reached the fields of machine learning and NLP, where hybrid classical-quantum learning algorithms have emerged. However, more research is needed to identify which NLP tasks could benefit from a genuine quantum advantage. In this thesis, we applied formalisms arising from foundational quantum mechanics, such as contextuality and causality, to study ambiguities arising from linguistics. By doing so, we also reproduced psycholinguistic results relating to the human disambiguation process. These results were subsequently used to predict human behaviour and outperformed current NLP methods.