Ensembles of machine learning models have been well established as a powerful method of improving performance over a single model. Traditionally, ensembling algorithms train their base learners independently or sequentially with the goal of optimizing their joint performance. In the case of deep ensembles of neural networks, we are provided with the opportunity to directly optimize the true objective: the joint performance of the ensemble as a whole. Surprisingly, however, directly minimizing the loss of the ensemble appears to rarely be applied in practice. Instead, most previous research trains individual models independently with ensembling performed post hoc. In this work, we show that this is for good reason - joint optimization of ensemble loss results in degenerate behavior. We approach this problem by decomposing the ensemble objective into the strength of the base learners and the diversity between them. We discover that joint optimization results in a phenomenon in which base learners collude to artificially inflate their apparent diversity. This pseudo-diversity fails to generalize beyond the training data, causing a larger generalization gap. We proceed to comprehensively demonstrate the practical implications of this effect on a range of standard machine learning tasks and architectures by smoothly interpolating between independent training and joint optimization.

Hierarchical classification aims to sort the object into a hierarchical structure of categories. For example, a bird can be categorized according to a three-level hierarchy of order, family, and species. Existing methods commonly address hierarchical classification by decoupling it into a series of multi-class classification tasks. However, such a multi-task learning strategy fails to fully exploit the correlation among various categories across different levels of the hierarchy. In this paper, we propose Label Hierarchy Transition (LHT), a unified probabilistic framework based on deep learning, to address the challenges of hierarchical classification. The LHT framework consists of a transition network and a confusion loss. The transition network focuses on explicitly learning the label hierarchy transition matrices, which has the potential to effectively encode the underlying correlations embedded within class hierarchies. The confusion loss encourages the classification network to learn correlations across different label hierarchies during training. The proposed framework can be readily adapted to any existing deep network with only minor modifications. We experiment with a series of public benchmark datasets for hierarchical classification problems, and the results demonstrate the superiority of our approach beyond current state-of-the-art methods. Furthermore, we extend our proposed LHT framework to the skin lesion diagnosis task and validate its great potential in computer-aided diagnosis. The code of our method is available at \href{https://github.com/renzhenwang/label-hierarchy-transition}{https://github.com/renzhenwang/label-hierarchy-transition}.

NoMoPy is a code for fitting, analyzing, and generating noise modeled as a hidden Markov model (HMM) or, more generally, factorial hidden Markov model (FHMM). This code, written in Python, implements approximate and exact expectation maximization (EM) algorithms for performing the parameter estimation process, model selection procedures via cross-validation, and parameter confidence region estimation. Here, we describe in detail the functionality implemented in NoMoPy and provide examples of its use and performance on example problems.

This paper addresses the Graph Matching problem, which consists of finding the best possible alignment between two input graphs, and has many applications in computer vision, network deanonymization and protein alignment. A common approach to tackle this problem is through convex relaxations of the NP-hard \emph{Quadratic Assignment Problem} (QAP). Here, we introduce a new convex relaxation onto the unit simplex and develop an efficient mirror descent scheme with closed-form iterations for solving this problem. Under the correlated Gaussian Wigner model, we show that the simplex relaxation admits a unique solution with high probability. In the noiseless case, this is shown to imply exact recovery of the ground truth permutation. Additionally, we establish a novel sufficiency condition for the input matrix in standard greedy rounding methods, which is less restrictive than the commonly used `diagonal dominance' condition. We use this condition to show exact one-step recovery of the ground truth (holding almost surely) via the mirror descent scheme, in the noiseless setting. We also use this condition to obtain significantly improved conditions for the GRAMPA algorithm [Fan et al. 2019] in the noiseless setting.

This article presents a leak localization methodology based on state estimation and learning. The first is handled by an interpolation scheme, whereas dictionary learning is considered for the second stage. The novel proposed interpolation technique exploits the physics of the interconnections between hydraulic heads of neighboring nodes in water distribution networks. Additionally, residuals are directly interpolated instead of hydraulic head values. The results of applying the proposed method to a well-known case study (Modena) demonstrated the improvements of the new interpolation method with respect to a state-of-the-art approach, both in terms of interpolation error (considering state and residual estimation) and posterior localization.

To process novel sentences, language models (LMs) must generalize compositionally -- combine familiar elements in new ways. What aspects of a model's structure promote compositional generalization? Focusing on transformers, we test the hypothesis, motivated by recent theoretical and empirical work, that transformers generalize more compositionally when they are deeper (have more layers). Because simply adding layers increases the total number of parameters, confounding depth and size, we construct three classes of models which trade off depth for width such that the total number of parameters is kept constant (41M, 134M and 374M parameters). We pretrain all models as LMs and fine-tune them on tasks that test for compositional generalization. We report three main conclusions: (1) after fine-tuning, deeper models generalize better out-of-distribution than shallower models do, but the relative benefit of additional layers diminishes rapidly; (2) within each family, deeper models show better language modeling performance, but returns are similarly diminishing; (3) the benefits of depth for compositional generalization cannot be attributed solely to better performance on language modeling or on in-distribution data.

This paper presents an approach for adapting the DebertaV3 XSmall model pre-trained in English for Brazilian Portuguese natural language processing (NLP) tasks. A key aspect of the methodology involves a multi-step training process to ensure the model is effectively tuned for the Portuguese language. Initial datasets from Carolina and BrWac are preprocessed to address issues like emojis, HTML tags, and encodings. A Portuguese-specific vocabulary of 50,000 tokens is created using SentencePiece. Rather than training from scratch, the weights of the pre-trained English model are used to initialize most of the network, with random embeddings, recognizing the expensive cost of training from scratch. The model is fine-tuned using the replaced token detection task in the same format of DebertaV3 training. The adapted model, called DeBERTinha, demonstrates effectiveness on downstream tasks like named entity recognition, sentiment analysis, and determining sentence relatedness, outperforming BERTimbau-Large in two tasks despite having only 40M parameters.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce Tensor-Net, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

Case-based reasoning is known to play an important role in several legal settings. In this paper we focus on a recent approach to case-based reasoning, supported by an instantiation of abstract argumentation whereby arguments represent cases and attack between arguments results from outcome disagreement between cases and a notion of relevance. In this context, relevance is connected to a form of specificity among cases. We explore how relevance can be learnt automatically in practice with the help of decision trees, and explore the combination of case-based reasoning with abstract argumentation (AA-CBR) and learning of case relevance for prediction in legal settings. Specifically, we show that, for two legal datasets, AA-CBR and decision-tree-based learning of case relevance perform competitively in comparison with decision trees. We also show that AA-CBR with decision-tree-based learning of case relevance results in a more compact representation than their decision tree counterparts, which could be beneficial for obtaining cognitively tractable explanations.

The practice of fine-tuning Pre-trained Language Models (PLMs) from general or domain-specific data to a specific task with limited resources, has gained popularity within the field of natural language processing (NLP). In this work, we re-visit this assumption and carry out an investigation in clinical NLP, specifically Named Entity Recognition on drugs and their related attributes. We compare Transformer models that are trained from scratch to fine-tuned BERT-based LLMs namely BERT, BioBERT, and ClinicalBERT. Furthermore, we examine the impact of an additional CRF layer on such models to encourage contextual learning. We use n2c2-2018 shared task data for model development and evaluations. The experimental outcomes show that 1) CRF layers improved all language models; 2) referring to BIO-strict span level evaluation using macro-average F1 score, although the fine-tuned LLMs achieved 0.83+ scores, the TransformerCRF model trained from scratch achieved 0.78+, demonstrating comparable performances with much lower cost - e.g. with 39.80\% less training parameters; 3) referring to BIO-strict span-level evaluation using weighted-average F1 score, ClinicalBERT-CRF, BERT-CRF, and TransformerCRF exhibited lower score differences, with 97.59\%/97.44\%/96.84\% respectively. 4) applying efficient training by down-sampling for better data distribution further reduced the training cost and need for data, while maintaining similar scores - i.e. around 0.02 points lower compared to using the full dataset. Our models will be hosted at \url{https://github.com/HECTA-UoM/TransformerCRF}