For many chemical properties, it suffices to work within the Born-Oppenheimer approximation, in which the nuclei are viewed as classical point charges and only the electrons exhibit quantum-mechanical behavior. The study of chemistry through this lens is known as electronic structure theory. Within electronic structure theory, methods to model the many-body electron wavefunction include Hartree-Fock theory, configuration interaction methods, and coupled cluster theory. A typical ansatz for such methods is a sum of Slater determinants which represent antisymmetrized products of single-particle states. The benefit of such an ansatz is that the energy and other properties of the wavefunction can be evaluated analytically from pre-computed few-particle integrals. Another approach to the electronic structure problem is the variational Monte Carlo method (VMC) [1, 2]. In VMC, the properties of the wavefunction are calculated using Monte Carlo sampling rather than direct numerical integration, and the energy is variationally minimized through a stochastic optimization procedure. This increases the cost of the calculations, especially when high accuracy is required, but it enables the use of much more general ansatzes.

This paper demonstrates the potential for autonomous cyber defence to be applied on industrial control systems and provides a baseline environment to further explore Multi-Agent Reinforcement Learning's (MARL) application to this problem domain. It introduces a simulation environment, IPMSRL, of a generic Integrated Platform Management System (IPMS) and explores the use of MARL for autonomous cyber defence decision-making on generic maritime based IPMS Operational Technology (OT). OT cyber defensive actions are less mature than they are for Enterprise IT. This is due to the relatively brittle nature of OT infrastructure originating from the use of legacy systems, design-time engineering assumptions, and lack of full-scale modern security controls. There are many obstacles to be tackled across the cyber landscape due to continually increasing cyber-attack sophistication and the limitations of traditional IT-centric cyber defence solutions. Traditional IT controls are rarely deployed on OT infrastructure, and where they are, some threats aren't fully addressed. In our experiments, a shared critic implementation of Multi Agent Proximal Policy Optimisation (MAPPO) outperformed Independent Proximal Policy Optimisation (IPPO). MAPPO reached an optimal policy (episode outcome mean of 1) after 800K timesteps, whereas IPPO was only able to reach an episode outcome mean of 0.966 after one million timesteps. Hyperparameter tuning greatly improved training performance. Across one million timesteps the tuned hyperparameters reached an optimal policy whereas the default hyperparameters only managed to win sporadically, with most simulations resulting in a draw. We tested a real-world constraint, attack detection alert success, and found that when alert success probability is reduced to 0.75 or 0.9, the MARL defenders were still able to win in over 97.5% or 99.5% of episodes, respectively.

Causal and counterfactual reasoning are emerging directions in data science that allow us to reason about hypothetical scenarios. This is particularly useful in domains where experimental data are usually not available. In the context of environmental and ecological sciences, causality enables us, for example, to predict how an ecosystem would respond to hypothetical interventions. A structural causal model is a class of probabilistic graphical models for causality, which, due to its intuitive nature, can be easily understood by experts in multiple fields. However, certain queries, called unidentifiable, cannot be calculated in an exact and precise manner. This paper proposes applying a novel and recent technique for bounding unidentifiable queries within the domain of socioecological systems. Our findings indicate that traditional statistical analysis, including probabilistic graphical models, can identify the influence between variables. However, such methods do not offer insights into the nature of the relationship, specifically whether it involves necessity or sufficiency. This is where counterfactual reasoning becomes valuable.

Reasoning is a fundamental component for achieving language understanding. Among the multiple types of reasoning, conditional reasoning, the ability to draw different conclusions depending on some condition, has been understudied in large language models (LLMs). Recent prompting methods, such as chain of thought, have significantly improved LLMs on reasoning tasks. Nevertheless, there is still little understanding of what triggers reasoning abilities in LLMs. We hypothesize that code prompts can trigger conditional reasoning in LLMs trained on text and code. We propose a chain of prompts that transforms a natural language problem into code and prompts the LLM with the generated code. Our experiments find that code prompts exhibit a performance boost between 2.6 and 7.7 points on GPT 3.5 across multiple datasets requiring conditional reasoning. We then conduct experiments to discover how code prompts elicit conditional reasoning abilities and through which features. We observe that prompts need to contain natural language text accompanied by high-quality code that closely represents the semantics of the instance text. Furthermore, we show that code prompts are more efficient, requiring fewer demonstrations, and that they trigger superior state tracking of variables or key entities.

Security Operations Center (SoC) analysts gather threat reports from openly accessible global threat databases and customize them manually to suit a particular organization's needs. These analysts also depend on internal repositories, which act as private local knowledge database for an organization. Credible cyber intelligence, critical operational details, and relevant organizational information are all stored in these local knowledge databases. Analysts undertake a labor intensive task utilizing these global and local knowledge databases to manually create organization's unique threat response and mitigation strategies. Recently, Large Language Models (LLMs) have shown the capability to efficiently process large diverse knowledge sources. We leverage this ability to process global and local knowledge databases to automate the generation of organization-specific threat intelligence. In this work, we present LOCALINTEL, a novel automated knowledge contextualization system that, upon prompting, retrieves threat reports from the global threat repositories and uses its local knowledge database to contextualize them for a specific organization. LOCALINTEL comprises of three key phases: global threat intelligence retrieval, local knowledge retrieval, and contextualized completion generation. The former retrieves intelligence from global threat repositories, while the second retrieves pertinent knowledge from the local knowledge database. Finally, the fusion of these knowledge sources is orchestrated through a generator to produce a contextualized completion.

This chapter examines the role of Machine Translation in perpetuating gender bias, highlighting the challenges posed by cross-linguistic settings and statistical dependencies. A comprehensive overview of relevant existing work related to gender bias in both conventional Neural Machine Translation approaches and Generative Pretrained Transformer models employed as Machine Translation systems is provided. Through an experiment using ChatGPT (based on GPT-3.5) in an English-Italian translation context, we further assess ChatGPT's current capacity to address gender bias. The findings emphasize the ongoing need for advancements in mitigating bias in Machine Translation systems and underscore the importance of fostering fairness and inclusivity in language technologies.

Heterogeneous Graph Neural Networks (HGNNs) are increasingly recognized for their performance in areas like the web and e-commerce, where resilience against adversarial attacks is crucial. However, existing adversarial attack methods, which are primarily designed for homogeneous graphs, fall short when applied to HGNNs due to their limited ability to address the structural and semantic complexity of HGNNs. This paper introduces HGAttack, the first dedicated gray box evasion attack method for heterogeneous graphs. We design a novel surrogate model to closely resemble the behaviors of the target HGNN and utilize gradient-based methods for perturbation generation. Specifically, the proposed surrogate model effectively leverages heterogeneous information by extracting meta-path induced subgraphs and applying GNNs to learn node embeddings with distinct semantics from each subgraph. This approach improves the transferability of generated attacks on the target HGNN and significantly reduces memory costs. For perturbation generation, we introduce a semantics-aware mechanism that leverages subgraph gradient information to autonomously identify vulnerable edges across a wide range of relations within a constrained perturbation budget. We validate HGAttack's efficacy with comprehensive experiments on three datasets, providing empirical analyses of its generated perturbations. Outperforming baseline methods, HGAttack demonstrated significant efficacy in diminishing the performance of target HGNN models, affirming the effectiveness of our approach in evaluating the robustness of HGNNs against adversarial attacks.

Simulation technologies have been widely utilized in many scientific research fields such as weather forecasting, fluid mechanics and biological populations. It is the best tool to handle problems in complex systems, where closed-form expressions are unavailable and the target distribution in the representation space is too complex to be fully represented by a deep learning (DL) model. We believe that the development of simulation technologies is consistent with scientific paradigms. This paper induces the evolution of scientific paradigms from the perspective of data, algorithms, and computational power. Building upon this perspective, we divide simulation technologies into three stages aligning with the emergence of new paradigms, and find that advanced simulation technologies are typical instances of paradigms integration. Moreover, we propose the concept of behavioral simulation (BS), specifically sophisticated behavioral simulation (SBS), representing a higher degree of paradigms integration based on foundation models to simulate complex social systems involving sophisticated human strategies and behaviors. BS and further SBS are designed to tackle challenges concerning the complex human system that surpasses the capacity of traditional agent-based modeling simulation (ABMS), which can be regarded as a possible next paradigm for science. Through this work, we look forward to more powerful BS and SBS applications in scientific research branches within social science.

Word sense disambiguation primarily addresses the lexical ambiguity of common words based on a predefined sense inventory. Conversely, proper names are usually considered to denote an ad-hoc real-world referent. Once the reference is decided, the ambiguity is purportedly resolved. However, proper names also exhibit ambiguities through appellativization, i.e., they act like common words and may denote different aspects of their referents. We proposed to address the ambiguities of proper names through the light of regular polysemy, which we formalized as dot objects. This paper introduces a combined word sense disambiguation (WSD) model for disambiguating common words against Chinese Wordnet (CWN) and proper names as dot objects. The model leverages the flexibility of a gloss-based model architecture, which takes advantage of the glosses and example sentences of CWN. We show that the model achieves competitive results on both common and proper nouns, even on a relatively sparse sense dataset. Aside from being a performant WSD tool, the model further facilitates the future development of the lexical resource.

The critical threat of phishing emails has been further exacerbated by the potential of LLMs to generate highly targeted, personalized, and automated spear phishing attacks. Two critical problems concerning LLM-facilitated phishing require further investigation: 1) Existing studies on lateral phishing lack specific examination of LLM integration for large-scale attacks targeting the entire organization, and 2) Current anti-phishing infrastructure, despite its extensive development, lacks the capability to prevent LLM-generated attacks, potentially impacting both employees and IT security incident management. However, the execution of such investigative studies necessitates a real-world environment, one that functions during regular business operations and mirrors the complexity of a large organizational infrastructure. This setting must also offer the flexibility required to facilitate a diverse array of experimental conditions, particularly the incorporation of phishing emails crafted by LLMs. This study is a pioneering exploration into the use of Large Language Models (LLMs) for the creation of targeted lateral phishing emails, targeting a large tier 1 university's operation and workforce of approximately 9,000 individuals over an 11-month period. It also evaluates the capability of email filtering infrastructure to detect such LLM-generated phishing attempts, providing insights into their effectiveness and identifying potential areas for improvement. Based on our findings, we propose machine learning-based detection techniques for such emails to detect LLM-generated phishing emails that were missed by the existing infrastructure, with an F1-score of 98.96.