Chiroptical spectroscopies are key to determine the absolute configuration of solvated compounds. Combining a genetic algorithm and a hierarchical clustering analysis enables a major improvement of the analysis of chiroptical spectra and the reliability of the assignment. Image from An Artificial Intelligence Approach for Tackling Conformational Energy Uncertainties in Chiroptical Spectroscopies, reproduced under a CC BY 4.0 licence. Researchers from the University of Amsterdam's Van't Hoff Institute for Molecular Sciences have developed a powerful machine learning approach to elucidate the absolute configuration and conformational landscape of complex chiral molecules. In a recent paper in Angewandte Chemie, they describe how the combination of a genetic algorithm with a hierarchical clustering algorithm can predict and boost the performance of chiroptical spectroscopies.

In recent years, there has been a surge in effort to formalize notions of fairness in machine learning. We focus on clustering -- one of the fundamental tasks in unsupervised machine learning. We propose a new axiom ``proportional representation fairness'' (PRF) that is designed for clustering problems where the selection of centroids reflects the distribution of data points and how tightly they are clustered together. Our fairness concept is not satisfied by existing fair clustering algorithms. We design efficient algorithms to achieve PRF both for unconstrained and discrete clustering problems. Our algorithm for the unconstrained setting is also the first known polynomial-time approximation algorithm for the well-studied Proportional Fairness (PF) axiom (Chen, Fain, Lyu, and Munagala, ICML, 2019). Our algorithm for the discrete setting also matches the best known approximation factor for PF.

Portfolio management is an essential part of investment decision-making. However, traditional methods often fail to deliver reasonable performance. This problem stems from the inability of these methods to account for the unique characteristics of multivariate time series data from stock markets. We present a two-stage method for constructing an investment portfolio of common stocks. The method involves the generation of time series representations followed by their subsequent clustering. Our approach utilizes features based on Topological Data Analysis (TDA) for the generation of representations, allowing us to elucidate the topological structure within the data. Experimental results show that our proposed system outperforms other methods. This superior performance is consistent over different time frames, suggesting the viability of TDA as a powerful tool for portfolio selection.

One of the most employed yet simple algorithm for cluster analysis is the k-means algorithm. k-means has successfully witnessed its use in artificial intelligence, market segmentation, fraud detection, data mining, psychology, etc., only to name a few. The k-means algorithm, however, does not always yield the best quality results. Its performance heavily depends upon the number of clusters supplied and the proper initialization of the cluster centroids or seeds. In this paper, we conduct an analysis of the performance of k-means on image data by employing parametric entropies in an entropy based centroid initialization method and propose the best fitting entropy measures for general image datasets. We use several entropies like Taneja entropy, Kapur entropy, Aczel Daroczy entropy, Sharma Mittal entropy. We observe that for different datasets, different entropies provide better results than the conventional methods. We have applied our proposed algorithm on these datasets: Satellite, Toys, Fruits, Cars, Brain MRI, Covid X-Ray.

LiDAR is currently one of the most utilized sensors to effectively monitor the status of power lines and facilitate the inspection of remote power distribution networks and related infrastructures. To ensure the safe operation of the smart grid, various remote data acquisition strategies, such as Airborne Laser Scanning (ALS), Mobile Laser Scanning (MLS), and Terrestrial Laser Scanning (TSL) have been leveraged to allow continuous monitoring of regional power networks, which are typically surrounded by dense vegetation. In this article, an unsupervised Machine Learning (ML) framework is proposed, to detect, extract and analyze the characteristics of power lines of both high and low voltage, as well as the surrounding vegetation in a Power Line Corridor (PLC) solely from LiDAR data. Initially, the proposed approach eliminates the ground points from higher elevation points based on statistical analysis that applies density criteria and histogram thresholding. After denoising and transforming of the remaining candidate points by applying Principle Component Analysis (PCA) and Kd-tree, power line segmentation is achieved by utilizing a two-stage DBSCAN clustering to identify each power line individually. Finally, all high elevation points in the PLC are identified based on their distance to the newly segmented power lines. Conducted experiments illustrate that the proposed framework is an agnostic method that can efficiently detect the power lines and perform PLC-based hazard analysis.

Annotation of discourse relations is a known difficult task, especially for non-expert annotators. In this paper, we investigate novice annotators' uncertainty on the annotation of discourse relations on spoken conversational data. We find that dialogue context (single turn, pair of turns within speaker, and pair of turns across speakers) is a significant predictor of confidence scores. We compute distributed representations of discourse relations from co-occurrence statistics that incorporate information about confidence scores and dialogue context. We perform a hierarchical clustering analysis using these representations and show that weighting discourse relation representations with information about confidence and dialogue context coherently models our annotators' uncertainty about discourse relation labels.

Deep graph clustering, which aims to group nodes into disjoint clusters by neural networks in an unsupervised manner, has attracted great attention in recent years. Although the performance has been largely improved, the excellent performance of the existing methods heavily relies on an accurately predefined cluster number, which is not always available in the real-world scenario. To enable the deep graph clustering algorithms to work without the guidance of the predefined cluster number, we propose a new deep graph clustering method termed Reinforcement Graph Clustering (RGC). In our proposed method, cluster number determination and unsupervised representation learning are unified into a uniform framework by the reinforcement learning mechanism. Concretely, the discriminative node representations are first learned with the contrastive pretext task. Then, to capture the clustering state accurately with both local and global information in the graph, both node and cluster states are considered. Subsequently, at each state, the qualities of different cluster numbers are evaluated by the quality network, and the greedy action is executed to determine the cluster number. In order to conduct feedback actions, the clustering-oriented reward function is proposed to enhance the cohesion of the same clusters and separate the different clusters. Extensive experiments demonstrate the effectiveness and efficiency of our proposed method. The source code of RGC is shared at https://github.com/yueliu1999/RGC and a collection (papers, codes and, datasets) of deep graph clustering is shared at https://github.com/yueliu1999/Awesome-Deep-Graph-Clustering on Github.

In Task Oriented Dialogue (TOD) system, detecting and inducing new intents are two main challenges to apply the system in the real world. In this paper, we suggest the semantic multi-view model to resolve these two challenges: (1) SBERT for General Embedding (GE), (2) Multi Domain Batch (MDB) for dialogue domain knowledge, and (3) Proxy Gradient Transfer (PGT) for cluster-specialized semantic. MDB feeds diverse dialogue datasets to the model at once to tackle the multi-domain problem by learning the multiple domain knowledge. We introduce a novel method PGT, which employs the Siamese network to fine-tune the model with a clustering method directly.Our model can learn how to cluster dialogue utterances by using PGT. Experimental results demonstrate that our multi-view model with MDB and PGT significantly improves the Open Intent Induction performance compared to baseline systems.

Multi-view data containing complementary and consensus information can facilitate representation learning by exploiting the intact integration of multi-view features. Because most objects in real world often have underlying connections, organizing multi-view data as heterogeneous graphs is beneficial to extracting latent information among different objects. Due to the powerful capability to gather information of neighborhood nodes, in this paper, we apply Graph Convolutional Network (GCN) to cope with heterogeneous-graph data originating from multi-view data, which is still under-explored in the field of GCN. In order to improve the quality of network topology and alleviate the interference of noises yielded by graph fusion, some methods undertake sorting operations before the graph convolution procedure. These GCN-based methods generally sort and select the most confident neighborhood nodes for each vertex, such as picking the top-k nodes according to pre-defined confidence values. Nonetheless, this is problematic due to the non-differentiable sorting operators and inflexible graph embedding learning, which may result in blocked gradient computations and undesired performance. To cope with these issues, we propose a joint framework dubbed Multi-view Graph Convolutional Network with Differentiable Node Selection (MGCN-DNS), which is constituted of an adaptive graph fusion layer, a graph learning module and a differentiable node selection schema. MGCN-DNS accepts multi-channel graph-structural data as inputs and aims to learn more robust graph fusion through a differentiable neural network. The effectiveness of the proposed method is verified by rigorous comparisons with considerable state-of-the-art approaches in terms of multi-view semi-supervised classification tasks.

Multi-view subspace clustering (MSC) is a popular unsupervised method by integrating heterogeneous information to reveal the intrinsic clustering structure hidden across views. Usually, MSC methods use graphs (or affinity matrices) fusion to learn a common structure, and further apply graph-based approaches to clustering. Despite progress, most of the methods do not establish the connection between graph learning and clustering. Meanwhile, conventional graph fusion strategies assign coarse-grained weights to combine multi-graph, ignoring the importance of local structure. In this paper, we propose a fine-grained graph learning framework for multi-view subspace clustering (FGL-MSC) to address these issues. To utilize the multi-view information sufficiently, we design a specific graph learning method by introducing graph regularization and a local structure fusion pattern. The main challenge is how to optimize the fine-grained fusion weights while generating the learned graph that fits the clustering task, thus making the clustering representation meaningful and competitive. Accordingly, an iterative algorithm is proposed to solve the above joint optimization problem, which obtains the learned graph, the clustering representation, and the fusion weights simultaneously. Extensive experiments on eight real-world datasets show that the proposed framework has comparable performance to the state-of-the-art methods. The source code of the proposed method is available at https://github.com/siriuslay/FGL-MSC.