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We empirically study a simple layer-pruning strategy for popular families of open-weight pretrained LLMs, finding minimal degradation of performance on different question-answering benchmarks until after a large fraction (up to half) of the layers are removed. To prune these models, we identify the optimal block of layers to prune by considering similarity across layers; then, to "heal" the damage, we perform a small amount of finetuning. In particular, we use parameter-efficient finetuning (PEFT) methods, specifically quantization and Low Rank Adapters (QLoRA), such that each of our experiments can be performed on a single A100 GPU. From a practical perspective, these results suggest that layer pruning methods can complement other PEFT strategies to further reduce computational resources of finetuning on the one hand, and can improve the memory and latency of inference on the other hand. From a scientific perspective, the robustness of these LLMs to the deletion of layers implies either that current pretraining methods are not properly leveraging the parameters in the deeper layers of the network or that the shallow layers play a critical role in storing knowledge.

The current thesis aims to explore the reinforcement learning field and build on existing methods to produce improved ones to tackle the problem of learning in high-dimensional and complex environments. It addresses such goals by decomposing learning tasks in a hierarchical fashion known as Hierarchical Reinforcement Learning. We start in the first chapter by getting familiar with the Markov Decision Process framework and presenting some of its recent techniques that the following chapters use. We then proceed to build our Hierarchical Policy learning as an answer to the limitations of a single primitive policy. The hierarchy is composed of a manager agent at the top and employee agents at the lower level. In the last chapter, which is the core of this thesis, we attempt to learn lower-level elements of the hierarchy independently of the manager level in what is known as the "Eigenoption". Based on the graph structure of the environment, Eigenoptions allow us to build agents that are aware of the geometric and dynamic properties of the environment. Their decision-making has a special property: it is invariant to symmetric transformations of the environment, allowing as a consequence to greatly reduce the complexity of the learning task.

We propose a novel quaternionic time-series compression methodology where we divide a long time-series into segments of data, extract the min, max, mean and standard deviation of these chunks as representative features and encapsulate them in a quaternion, yielding a quaternion valued time-series. This time-series is processed using quaternion valued neural network layers, where we aim to preserve the relation between these features through the usage of the Hamilton product. To train this quaternion neural network, we derive quaternion backpropagation employing the GHR calculus, which is required for a valid product and chain rule in quaternion space. Furthermore, we investigate the connection between the derived update rules and automatic differentiation. We apply our proposed compression method on the Tennessee Eastman Dataset, where we perform fault classification using the compressed data in two settings: a fully supervised one and in a semi supervised, contrastive learning setting. Both times, we were able to outperform real valued counterparts as well as two baseline models: one with the uncompressed time-series as the input and the other with a regular downsampling using the mean. Further, we could improve the classification benchmark set by SimCLR-TS from 81.43% to 83.90%.

This paper presents an overview of scientific modeling and discusses the complementary strengths and weaknesses of ML methods for scientific modeling in comparison to process-based models. It also provides an introduction to the current state of research in the emerging field of scientific knowledge-guided machine learning (KGML) that aims to use both scientific knowledge and data in ML frameworks to achieve better generalizability, scientific consistency, and explainability of results. We discuss different facets of KGML research in terms of the type of scientific knowledge used, the form of knowledge-ML integration explored, and the method for incorporating scientific knowledge in ML. We also discuss some of the common categories of use cases in environmental sciences where KGML methods are being developed, using illustrative examples in each category.

Recent work shows that path gradient estimators for normalizing flows have lower variance compared to standard estimators for variational inference, resulting in improved training. However, they are often prohibitively more expensive from a computational point of view and cannot be applied to maximum likelihood training in a scalable manner, which severely hinders their widespread adoption. In this work, we overcome these crucial limitations. Specifically, we propose a fast path gradient estimator which improves computational efficiency significantly and works for all normalizing flow architectures of practical relevance. We then show that this estimator can also be applied to maximum likelihood training for which it has a regularizing effect as it can take the form of a given target energy function into account. We empirically establish its superior performance and reduced variance for several natural sciences applications.

Reinforcement Learning is the premier technique to approach sequential decision problems, including complex tasks such as driving cars and landing spacecraft. Among the software validation and verification practices, testing for functional fault detection is a convenient way to build trustworthiness in the learned decision model. While recent works seek to maximise the number of detected faults, none consider fault characterisation during the search for more diversity. We argue that policy testing should not find as many failures as possible (e.g., inputs that trigger similar car crashes) but rather aim at revealing as informative and diverse faults as possible in the model. In this paper, we explore the use of quality diversity optimisation to solve the problem of fault diversity in policy testing. Quality diversity (QD) optimisation is a type of evolutionary algorithm to solve hard combinatorial optimisation problems where high-quality diverse solutions are sought. We define and address the underlying challenges of adapting QD optimisation to the test of action policies. Furthermore, we compare classical QD optimisers to state-of-the-art frameworks dedicated to policy testing, both in terms of search efficiency and fault diversity. We show that QD optimisation, while being conceptually simple and generally applicable, finds effectively more diverse faults in the decision model, and conclude that QD-based policy testing is a promising approach.

Reasoning, a crucial ability for complex problem-solving, plays a pivotal role in various real-world settings such as negotiation, medical diagnosis, and criminal investigation. It serves as a fundamental methodology in the field of Artificial General Intelligence (AGI). With the ongoing development of foundation models, e.g., Large Language Models (LLMs), there is a growing interest in exploring their abilities in reasoning tasks. In this paper, we introduce seminal foundation models proposed or adaptable for reasoning, highlighting the latest advancements in various reasoning tasks, methods, and benchmarks. We then delve into the potential future directions behind the emergence of reasoning abilities within foundation models. We also discuss the relevance of multimodal learning, autonomous agents, and super alignment in the context of reasoning. By discussing these future research directions, we hope to inspire researchers in their exploration of this field, stimulate further advancements in reasoning with foundation models, and contribute to the development of AGI.

This article presents the affordances that Generative Artificial Intelligence can have in disinformation context, one of the major threats to our digitalized society. We present a research framework to generate customized agent-based social networks for disinformation simulations that would enable understanding and evaluation of the phenomena whilst discussing open challenges.

We propose a novel method for automatic reasoning on knowledge graphs based on debate dynamics. The main idea is to frame the task of triple classification as a debate game between two reinforcement learning agents which extract arguments -- paths in the knowledge graph -- with the goal to promote the fact being true (thesis) or the fact being false (antithesis), respectively. Based on these arguments, a binary classifier, called the judge, decides whether the fact is true or false. The two agents can be considered as sparse, adversarial feature generators that present interpretable evidence for either the thesis or the antithesis. In contrast to other black-box methods, the arguments allow users to get an understanding of the decision of the judge. Since the focus of this work is to create an explainable method that maintains a competitive predictive accuracy, we benchmark our method on the triple classification and link prediction task. Thereby, we find that our method outperforms several baselines on the benchmark datasets FB15k-237, WN18RR, and Hetionet. We also conduct a survey and find that the extracted arguments are informative for users.

Automatic KB completion for commonsense knowledge graphs (e.g., ATOMIC and ConceptNet) poses unique challenges compared to the much studied conventional knowledge bases (e.g., Freebase). Commonsense knowledge graphs use free-form text to represent nodes, resulting in orders of magnitude more nodes compared to conventional KBs (18x more nodes in ATOMIC compared to Freebase (FB15K-237)). Importantly, this implies significantly sparser graph structures - a major challenge for existing KB completion methods that assume densely connected graphs over a relatively smaller set of nodes. In this paper, we present novel KB completion models that can address these challenges by exploiting the structural and semantic context of nodes. Specifically, we investigate two key ideas: (1) learning from local graph structure, using graph convolutional networks and automatic graph densification and (2) transfer learning from pre-trained language models to knowledge graphs for enhanced contextual representation of knowledge. We describe our method to incorporate information from both these sources in a joint model and provide the first empirical results for KB completion on ATOMIC and evaluation with ranking metrics on ConceptNet. Our results demonstrate the effectiveness of language model representations in boosting link prediction performance and the advantages of learning from local graph structure (+1.5 points in MRR for ConceptNet) when training on subgraphs for computational efficiency. Further analysis on model predictions shines light on the types of commonsense knowledge that language models capture well.