One of the most common problem-solving heuristics is by analogy. For a given problem, a solver can be viewed as a strategic walk on its fitness landscape. Thus if a solver works for one problem instance, we expect it will also be effective for other instances whose fitness landscapes essentially share structural similarities with each other. However, due to the black-box nature of combinatorial optimization, it is far from trivial to infer such similarity in real-world scenarios. To bridge this gap, by using local optima network as a proxy of fitness landscapes, this paper proposed to leverage graph data mining techniques to conduct qualitative and quantitative analyses to explore the latent topological structural information embedded in those landscapes. By conducting large-scale empirical experiments on three classic combinatorial optimization problems, we gain concrete evidence to support the existence of structural similarity between landscapes of the same classes within neighboring dimensions. We also interrogated the relationship between landscapes of different problem classes.

Ensuring the reliability of power electronic converters is a matter of great importance, and data-driven condition monitoring techniques are cementing themselves as an important tool for this purpose. However, translating methods that work well in controlled lab environments to field applications presents significant challenges, notably because of the limited diversity and accuracy of the lab training data. By enabling the use of field data, online machine learning can be a powerful tool to overcome this problem, but it introduces additional challenges in ensuring the stability and predictability of the training processes. This work presents an edge computing method that mitigates these shortcomings with minimal additional memory usage, by employing an autonomous algorithm that prioritizes the storage of training samples with larger prediction errors. The method is demonstrated on the use case of a self-commissioning condition monitoring system, in the form of a thermal anomaly detection scheme for a variable frequency motor drive, where the algorithm self-learned to distinguish normal and anomalous operation with minimal prior knowledge. The obtained results, based on experimental data, show a significant improvement in prediction accuracy and training speed, when compared to equivalent models trained online without the proposed data selection process.

Graph contrastive learning (GCL) has emerged as a representative paradigm in graph self-supervised learning, where negative samples are commonly regarded as the key to preventing model collapse and producing distinguishable representations. Recent studies have shown that GCL without negative samples can achieve state-of-the-art performance as well as scalability improvement, with bootstrapped graph latent (BGRL) as a prominent step forward. However, BGRL relies on a complex architecture to maintain the ability to scatter representations, and the underlying mechanisms enabling the success remain largely unexplored. In this paper, we introduce an instance-level decorrelation perspective to tackle the aforementioned issue and leverage it as a springboard to reveal the potential unnecessary model complexity within BGRL. Based on our findings, we present SGCL, a simple yet effective GCL framework that utilizes the outputs from two consecutive iterations as positive pairs, eliminating the negative samples. SGCL only requires a single graph augmentation and a single graph encoder without additional parameters. Extensive experiments conducted on various graph benchmarks demonstrate that SGCL can achieve competitive performance with fewer parameters, lower time and space costs, and significant convergence speedup.

Post-processing mitigation techniques for group fairness generally adjust the decision threshold of a base model in order to improve fairness. Methods in this family exhibit several advantages that make them appealing in practice: post-processing requires no access to the model training pipeline, is agnostic to the base model architecture, and offers a reduced computation cost compared to in-processing. Despite these benefits, existing methods face other challenges that limit their applicability: they require knowledge of the sensitive attributes at inference time and are oftentimes outperformed by in-processing. In this paper, we propose a general framework to transform any in-processing method with a penalized objective into a post-processing procedure. The resulting method is specifically designed to overcome the aforementioned shortcomings of prior post-processing approaches. Furthermore, we show theoretically and through extensive experiments on real-world data that the resulting post-processing method matches or even surpasses the fairness-error trade-off offered by the in-processing counterpart.

This paper presents our approach for the WASSA 2023 Empathy, Emotion and Personality Shared Task. Empathy and distress are human feelings that are implicitly expressed in natural discourses. Empathy and distress detection are crucial challenges in Natural Language Processing that can aid our understanding of conversations. The provided dataset consists of several long-text examples in the English language, with each example associated with a numeric score for empathy and distress. We experiment with several BERT-based models as a part of our approach. We also try various ensemble methods. Our final submission has a Pearson's r score of 0.346, placing us third in the empathy and distress detection subtask.

Uplift modeling refers to the set of machine learning techniques that a manager may use to estimate customer uplift, that is, the net effect of an action on some customer outcome. By identifying the subset of customers for whom a treatment will have the greatest effect, uplift models assist decision-makers in optimizing resource allocations and maximizing overall returns. Accurately estimating customer uplift poses practical challenges, as it requires assessing the difference between two mutually exclusive outcomes for each individual. In this paper, we propose two innovative adaptations of the well-established Gradient Boosting Decision Trees (GBDT) algorithm, which learn the causal effect in a sequential way and overcome the counter-factual nature. Both approaches innovate existing techniques in terms of ensemble learning method and learning objectives, respectively. Experiments on large-scale datasets demonstrate the usefulness of the proposed methods, which often yielding remarkable improvements over base models. To facilitate the application, we develop the UTBoost, an end-to-end tree boosting system specifically designed for uplift modeling. The package is open source and has been optimized for training speed to meet the needs of real industrial applications.

Detecting anomalies in real-world multivariate time series data is challenging due to complex temporal dependencies and inter-variable correlations. Recently, reconstruction-based deep models have been widely used to solve the problem. However, these methods still suffer from an over-generalization issue and fail to deliver consistently high performance. To address this issue, we propose the MEMTO, a memory-guided Transformer using a reconstruction-based approach. It is designed to incorporate a novel memory module that can learn the degree to which each memory item should be updated in response to the input data. To stabilize the training procedure, we use a two-phase training paradigm which involves using K-means clustering for initializing memory items. Additionally, we introduce a bi-dimensional deviation-based detection criterion that calculates anomaly scores considering both input space and latent space. We evaluate our proposed method on five real-world datasets from diverse domains, and it achieves an average anomaly detection F1-score of 95.74%, significantly outperforming the previous state-of-the-art methods. We also conduct extensive experiments to empirically validate the effectiveness of our proposed model's key components.

Computational pathology models rarely utilise data that will not be available for inference. This means most models cannot learn from highly informative data such as additional immunohistochemical (IHC) stains and spatial transcriptomics. We present TriDeNT, a novel self-supervised method for utilising privileged data that is not available during inference to improve performance. We demonstrate the efficacy of this method for a range of different paired data including immunohistochemistry, spatial transcriptomics and expert nuclei annotations. In all settings, TriDeNT outperforms other state-of-the-art methods in downstream tasks, with observed improvements of up to 101%. Furthermore, we provide qualitative and quantitative measurements of the features learned by these models and how they differ from baselines. TriDeNT offers a novel method to distil knowledge from scarce or costly data during training, to create significantly better models for routine inputs.

This complicates brute force approaches, making them virtually unfeasible for even moderately small molecules. In this paper we tackle the problem of generating conformers of a molecule in 3D space given Systematic methods, like OMEGA (Hawkins et al., 2010), its molecular graph. We parameterize these conformers offer rapid processing through rule-based generators and as continuous functions that map elements curated torsion templates. Despite their efficiency, these from the molecular graph to points in 3D models typically fail on complex molecules, as they often space. We then formulate the problem of learning overlook global interactions and are tricky to extend to to generate conformers as learning a distribution inputs like transition states or open-shell molecules. Classic over these functions using a diffusion generative stochastic methods, like molecular dynamics (MD) and model, called Molecular Conformer Fields Markov chain Monte Carlo (MCMC), rely on extensively exploring (MCF). Our approach is simple and scalable, and the energy landscape to find low-energy conformers.

The problem of Novel Class Discovery (NCD) consists in extracting knowledge from a labeled set of known classes to accurately partition an unlabeled set of novel classes. While NCD has recently received a lot of attention from the community, it is often solved on computer vision problems and under unrealistic conditions. In particular, the number of novel classes is usually assumed to be known in advance, and their labels are sometimes used to tune hyperparameters. Methods that rely on these assumptions are not applicable in real-world scenarios. In this work, we focus on solving NCD in tabular data when no prior knowledge of the novel classes is available. To this end, we propose to tune the hyperparameters of NCD methods by adapting the $k$-fold cross-validation process and hiding some of the known classes in each fold. Since we have found that methods with too many hyperparameters are likely to overfit these hidden classes, we define a simple deep NCD model. This method is composed of only the essential elements necessary for the NCD problem and performs impressively well under realistic conditions. Furthermore, we find that the latent space of this method can be used to reliably estimate the number of novel classes. Additionally, we adapt two unsupervised clustering algorithms ($k$-means and Spectral Clustering) to leverage the knowledge of the known classes. Extensive experiments are conducted on 7 tabular datasets and demonstrate the effectiveness of the proposed method and hyperparameter tuning process, and show that the NCD problem can be solved without relying on knowledge from the novel classes.