In this paper, we propose a novel probabilistic self-supervised learning via Scoring Rule Minimization (ProSMIN), which leverages the power of probabilistic models to enhance representation quality and mitigate collapsing representations. Our proposed approach involves two neural networks; the online network and the target network, which collaborate and learn the diverse distribution of representations from each other through knowledge distillation. By presenting the input samples in two augmented formats, the online network is trained to predict the target network representation of the same sample under a different augmented view. The two networks are trained via our new loss function based on proper scoring rules. We provide a theoretical justification for ProSMIN's convergence, demonstrating the strict propriety of its modified scoring rule. This insight validates the method's optimization process and contributes to its robustness and effectiveness in improving representation quality. We evaluate our probabilistic model on various downstream tasks, such as in-distribution generalization, out-of-distribution detection, dataset corruption, low-shot learning, and transfer learning. Our method achieves superior accuracy and calibration, surpassing the self-supervised baseline in a wide range of experiments on large-scale datasets like ImageNet-O and ImageNet-C, ProSMIN demonstrates its scalability and real-world applicability.

This paper studies the cosine as basis function for the approximation of univariate and continuous functions without memory. This work studies a supervised learning to obtain the approximation coefficients, instead of using the Discrete Cosine Transform (DCT). Due to the finite dynamics and orthogonality of the cosine basis functions, simple gradient algorithms, such as the Normalized Least Mean Squares (NLMS), can benefit from it and present a controlled and predictable convergence time and error misadjustment. Due to its simplicity, the proposed technique ranks as the best in terms of learning quality versus complexity, and it is presented as an attractive technique to be used in more complex supervised learning systems. Simulations illustrate the performance of the approach. This paper celebrates the 50th anniversary of the publication of the DCT by Nasir Ahmed in 1973.

Molecular property prediction with deep learning has gained much attention over the past years. Owing to the scarcity of labeled molecules, there has been growing interest in self-supervised learning methods that learn generalizable molecular representations from unlabeled data. Molecules are typically treated as 2D topological graphs in modeling, but it has been discovered that their 3D geometry is of great importance in determining molecular functionalities. In this paper, we propose the Geometry-aware line graph transformer (Galformer) pre-training, a novel self-supervised learning framework that aims to enhance molecular representation learning with 2D and 3D modalities. Specifically, we first design a dual-modality line graph transformer backbone to encode the topological and geometric information of a molecule. The designed backbone incorporates effective structural encodings to capture graph structures from both modalities. Then we devise two complementary pre-training tasks at the inter and intra-modality levels. These tasks provide properly supervised information and extract discriminative 2D and 3D knowledge from unlabeled molecules. Finally, we evaluate Galformer against six state-of-the-art baselines on twelve property prediction benchmarks via downstream fine-tuning. Experimental results show that Galformer consistently outperforms all baselines on both classification and regression tasks, demonstrating its effectiveness.

Densely annotating LiDAR point clouds is costly, which restrains the scalability of fully-supervised learning methods. In this work, we study the underexplored semi-supervised learning (SSL) in LiDAR segmentation. Our core idea is to leverage the strong spatial cues of LiDAR point clouds to better exploit unlabeled data. We propose LaserMix to mix laser beams from different LiDAR scans, and then encourage the model to make consistent and confident predictions before and after mixing. Our framework has three appealing properties: 1) Generic: LaserMix is agnostic to LiDAR representations (e.g., range view and voxel), and hence our SSL framework can be universally applied. 2) Statistically grounded: We provide a detailed analysis to theoretically explain the applicability of the proposed framework. 3) Effective: Comprehensive experimental analysis on popular LiDAR segmentation datasets (nuScenes, SemanticKITTI, and ScribbleKITTI) demonstrates our effectiveness and superiority. Notably, we achieve competitive results over fully-supervised counterparts with 2x to 5x fewer labels and improve the supervised-only baseline significantly by 10.8% on average. We hope this concise yet high-performing framework could facilitate future research in semi-supervised LiDAR segmentation. Code is publicly available.

Partial Label Learning (PLL) is a type of weakly supervised learning where each training instance is assigned a set of candidate labels, but only one label is the ground-truth. However, this idealistic assumption may not always hold due to potential annotation inaccuracies, meaning the ground-truth may not be present in the candidate label set. This is known as Unreliable Partial Label Learning (UPLL) that introduces an additional complexity due to the inherent unreliability and ambiguity of partial labels, often resulting in a sub-optimal performance with existing methods. To address this challenge, we propose the Unreliability-Robust Representation Learning framework (URRL) that leverages unreliability-robust contrastive learning to help the model fortify against unreliable partial labels effectively. Concurrently, we propose a dual strategy that combines KNN-based candidate label set correction and consistency-regularization-based label disambiguation to refine label quality and enhance the ability of representation learning within the URRL framework. Extensive experiments demonstrate that the proposed method outperforms state-of-the-art PLL methods on various datasets with diverse degrees of unreliability and ambiguity. Furthermore, we provide a theoretical analysis of our approach from the perspective of the expectation maximization (EM) algorithm. Upon acceptance, we pledge to make the code publicly accessible.

An important application of Synthetic Biology is the engineering of the host cell system to yield useful products. However, an increase in the scale of the host system leads to huge design space and requires a large number of validation trials with high experimental costs. A comprehensible machine learning approach that efficiently explores the hypothesis space and guides experimental design is urgently needed for the Design-Build-Test-Learn (DBTL) cycle of the host cell system. We introduce a novel machine learning framework ILP-iML1515 based on Inductive Logic Programming (ILP) that performs abductive logical reasoning and actively learns from training examples. In contrast to numerical models, ILP-iML1515 is built on comprehensible logical representations of a genome-scale metabolic model and can update the model by learning new logical structures from auxotrophic mutant trials. The ILP-iML1515 framework 1) allows high-throughput simulations and 2) actively selects experiments that reduce the experimental cost of learning gene functions in comparison to randomly selected experiments.

Semi-supervised Learning (SSL) has been proven vulnerable to out-of-distribution (OOD) samples in realistic large-scale unsupervised datasets due to over-confident pseudo-labeling OODs as in-distribution (ID). A key underlying problem is class-wise latent space spreading from closed seen space to open unseen space, and the bias is further magnified in SSL's self-training loops. To close the ID distribution set so that OODs are better rejected for safe SSL, we propose Prototype Fission(PF) to divide class-wise latent spaces into compact sub-spaces by automatic fine-grained latent space mining, driven by coarse-grained labels only. Specifically, we form multiple unique learnable sub-class prototypes for each class, optimized towards both diversity and consistency. The Diversity Modeling term encourages samples to be clustered by one of the multiple sub-class prototypes, while the Consistency Modeling term clusters all samples of the same class to a global prototype. Instead of "opening set", i.e., modeling OOD distribution, Prototype Fission "closes set" and makes it hard for OOD samples to fit in sub-class latent space. Therefore, PF is compatible with existing methods for further performance gains. Extensive experiments validate the effectiveness of our method in open-set SSL settings in terms of successfully forming sub-classes, discriminating OODs from IDs and improving overall accuracy. Codes will be released.

Consequently, such systems necessitate external components like Out-of-Distribution (OOD) A fundamental goal of semi-supervised learning (SSL) is to detectors to prevent failures, albeit at the cost of increased ensure the use of unlabeled data results in a classifier that outperforms complexity. Instead of maximizing the robustness to any one a baseline trained only on labeled data (supervised data variable, we strive to build an SSL algorithm that is baseline). However, this is often not the case (Oliver et al. robust to all data variables, i.e. can match or outperform a 2018). The problem is often overlooked as SSL algorithms supervised baseline. To address this challenge, we first hypothesize are frequently evaluated only on clean and balanced datasets that sensitivity to pseudo-label errors is the root where the sole experimental variable is the number of given cause of all failures. This rationale is based on the simple labels. Worse, in the pursuit of maximizing label efficiency, fact that a hypothetical SSL algorithm consisting of a pseudolabeler many modern SSL algorithms such as (Berthelot et al. 2019; with a rejection option and means to build a classifier Sohn et al. 2020; Zheng et al. 2022; Li, Xiong, and Hoi 2021) could always match or outperform its supervised baseline if and others rely on a mechanism that directly encourages the the pseudo-labeler made no mistakes. Such a pseudo-labeler marginal distribution of label predictions to be close to the is unrealistic, of course. Instead, we build into our solution marginal distribution of ground truth labels (known as distribution means to work around those inevitable errors.

Partial label learning (PLL) is a typical weakly supervised learning problem in which each instance is associated with a candidate label set, and among which only one is true. However, the assumption that the ground-truth label is always among the candidate label set would be unrealistic, as the reliability of the candidate label sets in real-world applications cannot be guaranteed by annotators. Therefore, a generalized PLL named Unreliable Partial Label Learning (UPLL) is proposed, in which the true label may not be in the candidate label set. Due to the challenges posed by unreliable labeling, previous PLL methods will experience a marked decline in performance when applied to UPLL. To address the issue, we propose a two-stage framework named Unreliable Partial Label Learning with Recursive Separation (UPLLRS). In the first stage, the self-adaptive recursive separation strategy is proposed to separate the training set into a reliable subset and an unreliable subset. In the second stage, a disambiguation strategy is employed to progressively identify the ground-truth labels in the reliable subset. Simultaneously, semi-supervised learning methods are adopted to extract valuable information from the unreliable subset. Our method demonstrates state-of-the-art performance as evidenced by experimental results, particularly in situations of high unreliability. Code and supplementary materials are available at https://github.com/dhiyu/UPLLRS.

Label distribution learning (LDL) trains a model to predict the relevance of a set of labels (called label distribution (LD)) to an instance. The previous LDL methods all assumed the LDs of the training instances are accurate. However, annotating highly accurate LDs for training instances is time-consuming and very expensive, and in reality the collected LD is usually inaccurate and disturbed by annotating errors. For the first time, this paper investigates the problem of inaccurate LDL, i.e., developing an LDL model with noisy LDs. We assume that the noisy LD matrix is a linear combination of an ideal LD matrix and a sparse noise matrix. Consequently, the problem of inaccurate LDL becomes an inverse problem, where the objective is to recover the ideal LD and noise matrices from the noisy LDs. We hypothesize that the ideal LD matrix is low-rank due to the correlation of labels and utilize the local geometric structure of instances captured by a graph to assist in recovering the ideal LD. This is based on the premise that similar instances are likely to share the same LD. The proposed model is finally formulated as a graph-regularized low-rank and sparse decomposition problem and numerically solved by the alternating direction method of multipliers. Furthermore, a specialized objective function is utilized to induce a LD predictive model in LDL, taking into account the recovered label distributions. Extensive experiments conducted on multiple datasets from various real-world tasks effectively demonstrate the efficacy of the proposed approach. \end{abstract}