Despite recent advancements in Self-Supervised Learning (SSL) for time series analysis, a noticeable gap persists between the anticipated achievements and actual performance. While these methods have demonstrated formidable generalization capabilities with minimal labels in various domains, their effectiveness in distinguishing between different classes based on a limited number of annotated records is notably lacking. Our hypothesis attributes this bottleneck to the prevalent use of Contrastive Learning, a shared training objective in previous state-of-the-art (SOTA) methods. By mandating distinctiveness between representations for negative pairs drawn from separate records, this approach compels the model to encode unique record-based patterns but simultaneously neglects changes occurring across the entire record. To overcome this challenge, we introduce Distilled Embedding for Almost-Periodic Time Series (DEAPS) in this paper, offering a non-contrastive method tailored for quasiperiodic time series, such as electrocardiogram (ECG) data. By avoiding the use of negative pairs, we not only mitigate the model's blindness to temporal changes but also enable the integration of a "Gradual Loss (Lgra)" function. This function guides the model to effectively capture dynamic patterns evolving throughout the record. The outcomes are promising, as DEAPS demonstrates a notable improvement of +10% over existing SOTA methods when just a few annotated records are presented to fit a Machine Learning (ML) model based on the learned representation.

We propose a new method for feature learning and function estimation in supervised learning via regularised empirical risk minimisation. Our approach considers functions as expectations of Sobolev functions over all possible one-dimensional projections of the data. This framework is similar to kernel ridge regression, where the kernel is $\mathbb{E}_w ( k^{(B)}(w^\top x,w^\top x^\prime))$, with $k^{(B)}(a,b) := \min(|a|, |b|)1_{ab>0}$ the Brownian kernel, and the distribution of the projections $w$ is learnt. This can also be viewed as an infinite-width one-hidden layer neural network, optimising the first layer's weights through gradient descent and explicitly adjusting the non-linearity and weights of the second layer. We introduce an efficient computation method for the estimator, called Brownian Kernel Neural Network (BKerNN), using particles to approximate the expectation. The optimisation is principled due to the positive homogeneity of the Brownian kernel. Using Rademacher complexity, we show that BKerNN's expected risk converges to the minimal risk with explicit high-probability rates of $O( \min((d/n)^{1/2}, n^{-1/6}))$ (up to logarithmic factors). Numerical experiments confirm our optimisation intuitions, and BKerNN outperforms kernel ridge regression, and favourably compares to a one-hidden layer neural network with ReLU activations in various settings and real data sets.

Deep neural networks (DNNs) have achieved exceptional performance across various fields by learning complex nonlinear mappings from large-scale datasets. However, they encounter challenges such as high computational costs and limited interpretability. To address these issues, hybrid approaches that integrate physics with AI are gaining interest. This paper introduces a novel physics-based AI model called the "Nonlinear Schr\"odinger Network", which treats the Nonlinear Schr\"odinger Equation (NLSE) as a general-purpose trainable model for learning complex patterns including nonlinear mappings and memory effects from data. Existing physics-informed machine learning methods use neural networks to approximate the solutions of partial differential equations (PDEs). In contrast, our approach directly treats the PDE as a trainable model to obtain general nonlinear mappings that would otherwise require neural networks. As a type of physics-AI symbiosis, it offers a more interpretable and parameter-efficient alternative to traditional black-box neural networks, achieving comparable or better accuracy in some time series classification tasks while significantly reducing the number of required parameters. Notably, the trained Nonlinear Schr\"odinger Network is interpretable, with all parameters having physical meanings as properties of a virtual physical system that transforms the data to a more separable space. This interpretability allows for insight into the underlying dynamics of the data transformation process. Applications to time series forecasting have also been explored. While our current implementation utilizes the NLSE, the proposed method of using physics equations as trainable models to learn nonlinear mappings from data is not limited to the NLSE and may be extended to other master equations of physics.

In robotic inspection of aviation parts, achieving accurate pairwise point cloud registration between scanned and model data is essential. However, noise and outliers generated in robotic scanned data can compromise registration accuracy. To mitigate this challenge, this article proposes a probability-based registration method utilizing Gaussian Mixture Model (GMM) with local consistency constraint. This method converts the registration problem into a model fitting one, constraining the similarity of posterior distributions between neighboring points to enhance correspondence robustness. We employ the Expectation Maximization algorithm iteratively to find optimal rotation matrix and translation vector while obtaining GMM parameters. Both E-step and M-step have closed-form solutions. Simulation and actual experiments confirm the method's effectiveness, reducing root mean square error by 20% despite the presence of noise and outliers. The proposed method excels in robustness and accuracy compared to existing methods.

This study introduces novel superior scoring rules called Penalized Brier Score (PBS) and Penalized Logarithmic Loss (PLL) to improve model evaluation for probabilistic classification. Traditional scoring rules like Brier Score and Logarithmic Loss sometimes assign better scores to misclassifications in comparison with correct classifications. This discrepancy from the actual preference for rewarding correct classifications can lead to suboptimal model selection. By integrating penalties for misclassifications, PBS and PLL modify traditional proper scoring rules to consistently assign better scores to correct predictions. Formal proofs demonstrate that PBS and PLL satisfy strictly proper scoring rule properties while also preferentially rewarding accurate classifications. Experiments showcase the benefits of using PBS and PLL for model selection, model checkpointing, and early stopping. PBS exhibits a higher negative correlation with the F1 score compared to the Brier Score during training. Thus, PBS more effectively identifies optimal checkpoints and early stopping points, leading to improved F1 scores. Comparative analysis verifies models selected by PBS and PLL achieve superior F1 scores. Therefore, PBS and PLL address the gap between uncertainty quantification and accuracy maximization by encapsulating both proper scoring principles and explicit preference for true classifications. The proposed metrics can enhance model evaluation and selection for reliable probabilistic classification.

Temporal networks are effective in capturing the evolving interactions of networks over time, such as social networks and e-commerce networks. In recent years, researchers have primarily concentrated on developing specific model architectures for Temporal Graph Neural Networks (TGNNs) in order to improve the representation quality of temporal nodes and edges. However, limited attention has been given to the quality of negative samples during the training of TGNNs. When compared with static networks, temporal networks present two specific challenges for negative sampling: positive sparsity and positive shift. Positive sparsity refers to the presence of a single positive sample amidst numerous negative samples at each timestamp, while positive shift relates to the variations in positive samples across different timestamps. To robustly address these challenges in training TGNNs, we introduce Curriculum Negative Mining (CurNM), a model-aware curriculum learning framework that adaptively adjusts the difficulty of negative samples. Within this framework, we first establish a dynamically updated negative pool that balances random, historical, and hard negatives to address the challenges posed by positive sparsity. Secondly, we implement a temporal-aware negative selection module that focuses on learning from the disentangled factors of recently active edges, thus accurately capturing shifting preferences. Extensive experiments on 12 datasets and 3 TGNNs demonstrate that our method outperforms baseline methods by a significant margin. Additionally, thorough ablation studies and parameter sensitivity experiments verify the usefulness and robustness of our approach. Our code is available at https://github.com/zziyue83/CurNM.

Representing and quantifying Minimal Residual Disease (MRD) in Acute Myeloid Leukemia (AML), a type of cancer that affects the blood and bone marrow, is essential in the prognosis and follow-up of AML patients. As traditional cytological analysis cannot detect leukemia cells below 5\%, the analysis of flow cytometry dataset is expected to provide more reliable results. In this paper, we explore statistical learning methods based on optimal transport (OT) to achieve a relevant low-dimensional representation of multi-patient flow cytometry measurements (FCM) datasets considered as high-dimensional probability distributions. Using the framework of OT, we justify the use of the K-means algorithm for dimensionality reduction of multiple large-scale point clouds through mean measure quantization by merging all the data into a single point cloud. After this quantization step, the visualization of the intra and inter-patients FCM variability is carried out by embedding low-dimensional quantized probability measures into a linear space using either Wasserstein Principal Component Analysis (PCA) through linearized OT or log-ratio PCA of compositional data. Using a publicly available FCM dataset and a FCM dataset from Bordeaux University Hospital, we demonstrate the benefits of our approach over the popular kernel mean embedding technique for statistical learning from multiple high-dimensional probability distributions. We also highlight the usefulness of our methodology for low-dimensional projection and clustering patient measurements according to their level of MRD in AML from FCM. In particular, our OT-based approach allows a relevant and informative two-dimensional representation of the results of the FlowSom algorithm, a state-of-the-art method for the detection of MRD in AML using multi-patient FCM.

To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE) based on the composition of liquid electrolytes. There are mainly two representative paradigms in existing methods: machine learning and deep learning. However, the former requires intelligent input feature selection and reliable computational methods, leading to error propagation from feature estimation to model prediction, while the latter (e.g. MultiModal-MoLFormer) faces challenges of poor predictive performance and overfitting due to limited diversity in augmented data. To tackle these issues, we propose a novel method COEFF (COlumbic EFficiency prediction via Fine-tuned models), which consists of two stages: pre-training a chemical general model and fine-tuning on downstream domain data. Firstly, we adopt the publicly available MoLFormer model to obtain feature vectors for each solvent and salt in the electrolyte. Then, we perform a weighted average of embeddings for each token across all molecules, with weights determined by the respective electrolyte component ratios. Finally, we input the obtained electrolyte features into a Multi-layer Perceptron or Kolmogorov-Arnold Network to predict CE. Experimental results on a real-world dataset demonstrate that our method achieves SOTA for predicting CE compared to all baselines. Data and code used in this work will be made publicly available after the paper is published.

Abstract-- We present a new algorithm, Cross-Source-Context Place Recognition (CSCPR), for RGB-D indoor place recognition that integrates global retrieval and reranking into a single end-to-end model. Unlike prior approaches that primarily focus on the RGB domain, CSCPR is designed to handle the RGB-D data. We extend the Context-of-Clusters (CoCs) for handling noisy colorized point clouds and introduce two novel modules for reranking: the Self-Context Cluster (SCC) and Cross Source Context Cluster (CSCC), which enhance feature representation and match query-database pairs based on local features, respectively. Our experiments demonstrate that CSCPR significantly outperforms state-ofthe-art models on these datasets by at least 36.5% in Recall@1 at ScanNet-PR dataset and 44% in new datasets. Given a query frame, global retrieval ranks the potentially matched frames, and Place recognition plays an important role in robotics [1], our novel place-recognition reranking model reranks the [2], [3], [4], where given query frames the goal is to identify candidates to achieve better recognition accuracy. It is less computational cost.

High-dimensional single-cell data poses significant challenges in identifying underlying biological patterns due to the complexity and heterogeneity of cellular states. We propose a comprehensive gene-cell dependency visualization via unsupervised clustering, Growing Hierarchical Self-Organizing Map (GHSOM), specifically designed for analyzing high-dimensional single-cell data like single-cell sequencing and CRISPR screens. GHSOM is applied to cluster samples in a hierarchical structure such that the self-growth structure of clusters satisfies the required variations between and within. We propose a novel Significant Attributes Identification Algorithm to identify features that distinguish clusters. This algorithm pinpoints attributes with minimal variation within a cluster but substantial variation between clusters. These key attributes can then be used for targeted data retrieval and downstream analysis. Furthermore, we present two innovative visualization tools: Cluster Feature Map and Cluster Distribution Map. The Cluster Feature Map highlights the distribution of specific features across the hierarchical structure of GHSOM clusters. This allows for rapid visual assessment of cluster uniqueness based on chosen features. The Cluster Distribution Map depicts leaf clusters as circles on the GHSOM grid, with circle size reflecting cluster data size and color customizable to visualize features like cell type or other attributes. We apply our analysis to three single-cell datasets and one CRISPR dataset (cell-gene database) and evaluate clustering methods with internal and external CH and ARI scores. GHSOM performs well, being the best performer in internal evaluation (CH=4.2). In external evaluation, GHSOM has the third-best performance of all methods.