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.

Large Multimodal Models (LMMs) have ushered in a new era in artificial intelligence, merging capabilities in both language and vision to form highly capable Visual Foundation Agents. These agents are postulated to excel across a myriad of tasks, potentially approaching general artificial intelligence. However, existing benchmarks fail to sufficiently challenge or showcase the full potential of LMMs in complex, real-world environments. To address this gap, we introduce VisualAgent-Bench (VAB), a comprehensive and pioneering benchmark specifically designed to train and evaluate LMMs as visual foundation agents across diverse scenarios, including Embodied, Graphical User Interface, and Visual Design, with tasks formulated to probe the depth of LMMs' understanding and interaction capabilities. Through rigorous testing across nine proprietary LMM APIs and eight open models, we demonstrate the considerable yet still developing agent capabilities of these models. Additionally, VAB constructs a trajectory training set constructed through hybrid methods including Program-based Solvers, LMM Agent Bootstrapping, and Human Demonstrations, promoting substantial performance improvements in LMMs through behavior cloning. Our work not only aims to benchmark existing models but also provides a solid foundation for future development into visual foundation agents.

In this paper, we propose a novel family of descriptors of chemical graphs, named cycle-configuration (CC), that can be used in the standard "two-layered (2L) model" of mol-infer, a molecular inference framework based on mixed integer linear programming (MILP) and machine learning (ML). Proposed descriptors capture the notion of ortho/meta/para patterns that appear in aromatic rings, which has been impossible in the framework so far. Computational experiments show that, when the new descriptors are supplied, we can construct prediction functions of similar or better performance for all of the 27 tested chemical properties. We also provide an MILP formulation that asks for a chemical graph with desired properties under the 2L model with CC descriptors (2L+CC model). We show that a chemical graph with up to 50 non-hydrogen vertices can be inferred in a practical time.

Soft robotics has emerged as a promising technology that holds great potential for various application areas. This is due to soft materials unique properties, including flexibility, safety, and shock absorption, among others. Despite many advancement in the field, the development of effective design methodologies and production techniques for soft robots remains a challenge. Although numerous robot prototypes have been proposed in recent years, their designs are often complex and difficult to produce. As such, there is a need for more efficient and unified design approaches that can facilitate the production of soft robots with desirable properties. In this paper, we propose a method for designing soft robots using elastic beams and spatial compliant mechanisms. The method is based on an evolutionary approach that enables the creation of designs with both high motion and force transmission ratios. Specifically, we focus on the development of locomotion mechanisms using a central linear actuator. Our approach involves the use of commonly available plastic materials and a 3D printer to manufacture the designs. We demonstrate the feasibility of our approach by presenting experimental results that show successful production and real world operation. Overall, our findings suggest that the use of elastic beams and an evolutionary approach can facilitate the creation of soft robots with desirable locomotion properties, including fast locomotion up to 3.7 body lengths per second, locomotion with a payload, and underwater locomotion. This method has the potential to enable the development of more efficient and practical soft robots for various applications.

Our open-source Python package BoFire combines Bayesian Optimization (BO) with other design of experiments (DoE) strategies focusing on developing and optimizing new chemistry. Previous BO implementations, for example as they exist in the literature or software, require substantial adaptation for effective real-world deployment in chemical industry. BoFire provides a rich feature-set with extensive configurability and realizes our vision of fast-tracking research contributions into industrial use via maintainable open-source software. Owing to quality-of-life features like JSON-serializability of problem formulations, BoFire enables seamless integration of BO into RESTful APIs, a common architecture component for both self-driving laboratories and human-in-the-loop setups. This paper discusses the differences between BoFire and other BO implementations and outlines ways that BO research needs to be adapted for real-world use in a chemistry setting.

To address the challenge of limited experimental materials data, extensive physical property databases are being developed based on high-throughput computational experiments, such as molecular dynamics simulations. Previous studies have shown that fine-tuning a predictor pretrained on a computational database to a real system can result in models with outstanding generalization capabilities compared to learning from scratch. This study demonstrates the scaling law of simulation-to-real (Sim2Real) transfer learning for several machine learning tasks in materials science. Case studies of three prediction tasks for polymers and inorganic materials reveal that the prediction error on real systems decreases according to a power-law as the size of the computational data increases. Observing the scaling behavior offers various insights for database development, such as determining the sample size necessary to achieve a desired performance, identifying equivalent sample sizes for physical and computational experiments, and guiding the design of data production protocols for downstream real-world tasks.