Large-Margin Multiple Kernel Learning for Discriminative Features Selection and Representation Learning

Interpretable Multiple-Kernel Prototype Learning for Discriminative Representation and Feature Selection

Prototype-based methods are of the particular interest for domain specialists and practitioners as they summarize a dataset by a small set of representatives. Therefore, in a classification setting, interpretability of the prototypes is as significant as the prediction accuracy of the algorithm. Nevertheless, the state-of-the-art methods make inefficient trade-offs between these concerns by sacrificing one in favor of the other, especially if the given data has a kernel-based representation. In this paper, we propose a novel interpretable multiple-kernel prototype learning (IMKPL) to construct…

Learning Incremental Triplet Margin for Person Re-identification

Person re-identification (ReID) aims to match people across multiple non-overlapping video cameras deployed at different locations. To address this challenging problem, many metric learning approaches have been proposed, among which triplet loss is one of the state-of-the-arts. In this work, we explore the margin between positive and negative pairs of triplets and prove that large margin is beneficial. In particular, we propose a novel multi-stage training strategy which learns incremental triplet margin and improves triplet loss effectively. Multiple levels of feature maps are exploited to ma…

学习漂移模型的判别几何

Learning Discriminative Geometry for Drifting Models

针对漂移模型在像素空间性能不佳的问题，提出持续表示学习以学习判别几何，并通过梯度等价性控制漂移速度，将FID降低82-95%。

Discriminative Similarity for Clustering and Semi-Supervised Learning

Similarity-based clustering and semi-supervised learning methods separate the data into clusters or classes according to the pairwise similarity between the data, and the pairwise similarity is crucial for their performance. In this paper, we propose a novel discriminative similarity learning framework which learns discriminative similarity for either data clustering or semi-supervised learning. The proposed framework learns classifier from each hypothetical labeling, and searches for the optimal labeling by minimizing the generalization error of the learned classifiers associated with the hyp…

Learning Discriminative Metrics via Generative Models and Kernel Learning

Metrics specifying distances between data points can be learned in a discriminative manner or from generative models. In this paper, we show how to unify generative and discriminative learning of metrics via a kernel learning framework. Specifically, we learn local metrics optimized from parametric generative models. These are then used as base kernels to construct a global kernel that minimizes a discriminative training criterion. We consider both linear and nonlinear combinations of local metric kernels. Our empirical results show that these combinations significantly improve performance on …

GEDI: GEnerative and DIscriminative Training for Self-Supervised Learning

Self-supervised learning is a popular and powerful method for utilizing large amounts of unlabeled data, for which a wide variety of training objectives have been proposed in the literature. In this study, we perform a Bayesian analysis of state-of-the-art self-supervised learning objectives and propose a unified formulation based on likelihood learning. Our analysis suggests a simple method for integrating self-supervised learning with generative models, allowing for the joint training of these two seemingly distinct approaches. We refer to this combined framework as GEDI, which stands for GE…

MARGIN: 用于不平衡漏洞检测的边缘感知正则化几何

MARGIN: Margin-Aware Regularized Geometry for Imbalanced Vulnerability Detection

本文提出MARGIN框架，通过自适应边缘度量学习和超球体原型建模，解决漏洞检测中频率和难度不平衡问题，提升分类和检测性能。

Max-Margin based Discriminative Feature Learning

In this paper, we propose a new max-margin based discriminative feature learning method. Specifically, we aim at learning a low-dimensional feature representation, so as to maximize the global margin of the data and make the samples from the same class as close as possible. In order to enhance the robustness to noise, a $l_{2,1}$ norm constraint is introduced to make the transformation matrix in group sparsity. In addition, for multi-class classification tasks, we further intend to learn and leverage the correlation relationships among multiple class tasks for assisting in learning discriminat…

Discriminative Viewer Identification using Generative Models of Eye Gaze

We study the problem of identifying viewers of arbitrary images based on their eye gaze. Psychological research has derived generative stochastic models of eye movements. In order to exploit this background knowledge within a discriminatively trained classification model, we derive Fisher kernels from different generative models of eye gaze. Experimentally, we find that the performance of the classifier strongly depends on the underlying generative model. Using an SVM with Fisher kernel improves the classification performance over the underlying generative model.

A Mean-Field Theory for Kernel Alignment with Random Features in Generative and Discriminative Models

We propose a novel supervised learning method to optimize the kernel in the maximum mean discrepancy generative adversarial networks (MMD GANs), and the kernel support vector machines (SVMs). Specifically, we characterize a distributionally robust optimization problem to compute a good distribution for the random feature model of Rahimi and Recht. Due to the fact that the distributional optimization is infinite dimensional, we consider a Monte-Carlo sample average approximation (SAA) to obtain a more tractable finite dimensional optimization problem. We subsequently leverage a particle stochas…

Confident Kernel Sparse Coding and Dictionary Learning

In recent years, kernel-based sparse coding (K-SRC) has received particular attention due to its efficient representation of nonlinear data structures in the feature space. Nevertheless, the existing K-SRC methods suffer from the lack of consistency between their training and test optimization frameworks. In this work, we propose a novel confident K-SRC and dictionary learning algorithm (CKSC) which focuses on the discriminative reconstruction of the data based on its representation in the kernel space. CKSC focuses on reconstructing each data sample via weighted contributions which are confid…

Kernel-based Generative Learning in Distortion Feature Space

This paper presents a novel kernel-based generative classifier which is defined in a distortion subspace using polynomial series expansion, named Kernel-Distortion (KD) classifier. An iterative kernel selection algorithm is developed to steadily improve classification performance by repeatedly removing and adding kernels. The experimental results on character recognition application not only show that the proposed generative classifier performs better than many existing classifiers, but also illustrate that it has different recognition capability compared to the state-of-the-art discriminative…

Exact Maximum Margin Structure Learning of Bayesian Networks

Recently, there has been much interest in finding globally optimal Bayesian network structures. These techniques were developed for generative scores and can not be directly extended to discriminative scores, as desired for classification. In this paper, we propose an exact method for finding network structures maximizing the probabilistic soft margin, a successfully applied discriminative score. Our method is based on branch-and-bound techniques within a linear programming framework and maintains an any-time solution, together with worst-case sub-optimality bounds. We apply a set of order con…

Max-margin Deep Generative Models

Deep generative models (DGMs) are effective on learning multilayered representations of complex data and performing inference of input data by exploring the generative ability. However, little work has been done on examining or empowering the discriminative ability of DGMs on making accurate predictions. This paper presents max-margin deep generative models (mmDGMs), which explore the strongly discriminative principle of max-margin learning to improve the discriminative power of DGMs, while retaining the generative capability. We develop an efficient doubly stochastic subgradient algorithm for…

Large-Margin Softmax Loss for Convolutional Neural Networks

Cross-entropy loss together with softmax is arguably one of the most common used supervision components in convolutional neural networks (CNNs). Despite its simplicity, popularity and excellent performance, the component does not explicitly encourage discriminative learning of features. In this paper, we propose a generalized large-margin softmax (L-Softmax) loss which explicitly encourages intra-class compactness and inter-class separability between learned features. Moreover, L-Softmax not only can adjust the desired margin but also can avoid overfitting. We also show that the L-Softmax loss…

Discriminative Embeddings of Latent Variable Models for Structured Data

Kernel classifiers and regressors designed for structured data, such as sequences, trees and graphs, have significantly advanced a number of interdisciplinary areas such as computational biology and drug design. Typically, kernels are designed beforehand for a data type which either exploit statistics of the structures or make use of probabilistic generative models, and then a discriminative classifier is learned based on the kernels via convex optimization. However, such an elegant two-stage approach also limited kernel methods from scaling up to millions of data points, and exploiting discri…

Local Sample-weighted Multiple Kernel Clustering with Consensus Discriminative Graph

Multiple kernel clustering (MKC) is committed to achieving optimal information fusion from a set of base kernels. Constructing precise and local kernel matrices is proved to be of vital significance in applications since the unreliable distant-distance similarity estimation would degrade clustering per-formance. Although existing localized MKC algorithms exhibit improved performance compared to globally-designed competi-tors, most of them widely adopt KNN mechanism to localize kernel matrix by accounting for τ -nearest neighbors. However, such a coarse manner follows an unreasonable strategy t…

A witness function based construction of discriminative models using Hermite polynomials

In machine learning, we are given a dataset of the form $\{(\mathbf{x}_j,y_j)\}_{j=1}^M$, drawn as i.i.d. samples from an unknown probability distribution $μ$; the marginal distribution for the $\mathbf{x}_j$'s being $μ^*$. We propose that rather than using a positive kernel such as the Gaussian for estimation of these measures, using a non-positive kernel that preserves a large number of moments of these measures yields an optimal approximation. We use multi-variate Hermite polynomials for this purpose, and prove optimal and local approximation results in a supremum norm in a probabilistic se…

KCRC-LCD: Discriminative Kernel Collaborative Representation with Locality Constrained Dictionary for Visual Categorization

We consider the image classification problem via kernel collaborative representation classification with locality constrained dictionary (KCRC-LCD). Specifically, we propose a kernel collaborative representation classification (KCRC) approach in which kernel method is used to improve the discrimination ability of collaborative representation classification (CRC). We then measure the similarities between the query and atoms in the global dictionary in order to construct a locality constrained dictionary (LCD) for KCRC. In addition, we discuss several similarity measure approaches in LCD and fur…

Differentially Private Learning with Margin Guarantees

We present a series of new differentially private (DP) algorithms with dimension-independent margin guarantees. For the family of linear hypotheses, we give a pure DP learning algorithm that benefits from relative deviation margin guarantees, as well as an efficient DP learning algorithm with margin guarantees. We also present a new efficient DP learning algorithm with margin guarantees for kernel-based hypotheses with shift-invariant kernels, such as Gaussian kernels, and point out how our results can be extended to other kernels using oblivious sketching techniques. We further give a pure DP…

Gradients of Generative Models for Improved Discriminative Analysis of Tandem Mass Spectra

Tandem mass spectrometry (MS/MS) is a high-throughput technology used toidentify the proteins in a complex biological sample, such as a drop of blood. A collection of spectra is generated at the output of the process, each spectrum of which is representative of a peptide (protein subsequence) present in the original complex sample. In this work, we leverage the log-likelihood gradients of generative models to improve the identification of such spectra. In particular, we show that the gradient of a recently proposed dynamic Bayesian network (DBN) may be naturally employed by a kernel-based disc…

Efficient and Adaptive Kernelization for Nonlinear Max-margin Multi-view Learning

Existing multi-view learning methods based on kernel function either require the user to select and tune a single predefined kernel or have to compute and store many Gram matrices to perform multiple kernel learning. Apart from the huge consumption of manpower, computation and memory resources, most of these models seek point estimation of their parameters, and are prone to overfitting to small training data. This paper presents an adaptive kernel nonlinear max-margin multi-view learning model under the Bayesian framework. Specifically, we regularize the posterior of an efficient multi-view la…

Max-Margin Nonparametric Latent Feature Models for Link Prediction

We present a max-margin nonparametric latent feature model, which unites the ideas of max-margin learning and Bayesian nonparametrics to discover discriminative latent features for link prediction and automatically infer the unknown latent social dimension. By minimizing a hinge-loss using the linear expectation operator, we can perform posterior inference efficiently without dealing with a highly nonlinear link likelihood function; by using a fully-Bayesian formulation, we can avoid tuning regularization constants. Experimental results on real datasets appear to demonstrate the benefits inher…

Multiple Instance Learning by Discriminative Training of Markov Networks

We introduce a graphical framework for multiple instance learning (MIL) based on Markov networks. This framework can be used to model the traditional MIL definition as well as more general MIL definitions. Different levels of ambiguity -- the portion of positive instances in a bag -- can be explored in weakly supervised data. To train these models, we propose a discriminative max-margin learning algorithm leveraging efficient inference for cardinality-based cliques. The efficacy of the proposed framework is evaluated on a variety of data sets. Experimental results verify that encoding or learn…

Approximate is Good Enough: Probabilistic Variants of Dimensional and Margin Complexity

We present and study approximate notions of dimensional and margin complexity, which correspond to the minimal dimension or norm of an embedding required to approximate, rather then exactly represent, a given hypothesis class. We show that such notions are not only sufficient for learning using linear predictors or a kernel, but unlike the exact variants, are also necessary. Thus they are better suited for discussing limitations of linear or kernel methods.

Smooth Sparse Coding via Marginal Regression for Learning Sparse Representations

We propose and analyze a novel framework for learning sparse representations, based on two statistical techniques: kernel smoothing and marginal regression. The proposed approach provides a flexible framework for incorporating feature similarity or temporal information present in data sets, via non-parametric kernel smoothing. We provide generalization bounds for dictionary learning using smooth sparse coding and show how the sample complexity depends on the L1 norm of kernel function used. Furthermore, we propose using marginal regression for obtaining sparse codes, which significantly improv…

A Discriminative Technique for Multiple-Source Adaptation

We present a new discriminative technique for the multiple-source adaptation, MSA, problem. Unlike previous work, which relies on density estimation for each source domain, our solution only requires conditional probabilities that can easily be accurately estimated from unlabeled data from the source domains. We give a detailed analysis of our new technique, including general guarantees based on Rényi divergences, and learning bounds when conditional Maxent is used for estimating conditional probabilities for a point to belong to a source domain. We show that these guarantees compare favorably…

Learning Discriminative Relational Features for Sequence Labeling

Discovering relational structure between input features in sequence labeling models has shown to improve their accuracy in several problem settings. However, the search space of relational features is exponential in the number of basic input features. Consequently, approaches that learn relational features, tend to follow a greedy search strategy. In this paper, we study the possibility of optimally learning and applying discriminative relational features for sequence labeling. For learning features derived from inputs at a particular sequence position, we propose a Hierarchical Kernels-based …

Learning Towards the Largest Margins

One of the main challenges for feature representation in deep learning-based classification is the design of appropriate loss functions that exhibit strong discriminative power. The classical softmax loss does not explicitly encourage discriminative learning of features. A popular direction of research is to incorporate margins in well-established losses in order to enforce extra intra-class compactness and inter-class separability, which, however, were developed through heuristic means, as opposed to rigorous mathematical principles. In this work, we attempt to address this limitation by form…

Analysis and Extension of Arc-Cosine Kernels for Large Margin Classification

We investigate a recently proposed family of positive-definite kernels that mimic the computation in large neural networks. We examine the properties of these kernels using tools from differential geometry; specifically, we analyze the geometry of surfaces in Hilbert space that are induced by these kernels. When this geometry is described by a Riemannian manifold, we derive results for the metric, curvature, and volume element. Interestingly, though, we find that the simplest kernel in this family does not admit such an interpretation. We explore two variations of these kernels that mimic comp…

Supervising Nyström Methods via Negative Margin Support Vector Selection

The Nyström methods have been popular techniques for scalable kernel based learning. They approximate explicit, low-dimensional feature mappings for kernel functions from the pairwise comparisons with the training data. However, Nyström methods are generally applied without the supervision provided by the training labels in the classification/regression problems. This leads to pairwise comparisons with randomly chosen training samples in the model. Conversely, this work studies a supervised Nyström method that chooses the critical subsets of samples for the success of the Machine Learning mode…

Large Scale, Large Margin Classification using Indefinite Similarity Measures

Despite the success of the popular kernelized support vector machines, they have two major limitations: they are restricted to Positive Semi-Definite (PSD) kernels, and their training complexity scales at least quadratically with the size of the data. Many natural measures of similarity between pairs of samples are not PSD e.g. invariant kernels, and those that are implicitly or explicitly defined by latent variable models. In this paper, we investigate scalable approaches for using indefinite similarity measures in large margin frameworks. In particular we show that a normalization of similar…

Max-Margin Nonparametric Latent Feature Models for Link Prediction

Link prediction is a fundamental task in statistical network analysis. Recent advances have been made on learning flexible nonparametric Bayesian latent feature models for link prediction. In this paper, we present a max-margin learning method for such nonparametric latent feature relational models. Our approach attempts to unite the ideas of max-margin learning and Bayesian nonparametrics to discover discriminative latent features for link prediction. It inherits the advances of nonparametric Bayesian methods to infer the unknown latent social dimension, while for discriminative link predicti…

Angular Learning: Toward Discriminative Embedded Features

The margin-based softmax loss functions greatly enhance intra-class compactness and perform well on the tasks of face recognition and object classification. Outperformance, however, depends on the careful hyperparameter selection. Moreover, the hard angle restriction also increases the risk of overfitting. In this paper, angular loss suggested by maximizing the angular gradient to promote intra-class compactness avoids overfitting. Besides, our method has only one adjustable constant for intra-class compactness control. We define three metrics to measure inter-class separability and intra-clas…

Learning Discriminative Hashing Codes for Cross-Modal Retrieval based on Multi-view Features

Hashing techniques have been applied broadly in retrieval tasks due to their low storage requirements and high speed of processing. Many hashing methods based on a single view have been extensively studied for information retrieval. However, the representation capacity of a single view is insufficient and some discriminative information is not captured, which results in limited improvement. In this paper, we employ multiple views to represent images and texts for enriching the feature information. Our framework exploits the complementary information among multiple views to better learn the dis…

Large-Margin Determinantal Point Processes

Determinantal point processes (DPPs) offer a powerful approach to modeling diversity in many applications where the goal is to select a diverse subset. We study the problem of learning the parameters (the kernel matrix) of a DPP from labeled training data. We make two contributions. First, we show how to reparameterize a DPP's kernel matrix with multiple kernel functions, thus enhancing modeling flexibility. Second, we propose a novel parameter estimation technique based on the principle of large margin separation. In contrast to the state-of-the-art method of maximum likelihood estimation, ou…

Learning Discriminative Features Via Weights-biased Softmax Loss

Loss functions play a key role in training superior deep neural networks. In convolutional neural networks (CNNs), the popular cross entropy loss together with softmax does not explicitly guarantee minimization of intra-class variance or maximization of inter-class variance. In the early studies, there is no theoretical analysis and experiments explicitly indicating how to choose the number of units in fully connected layer. To help CNNs learn features more fast and discriminative, there are two contributions in this paper. First, we determine the minimum number of units in FC layer by rigorou…

Interpretable Discriminative Dimensionality Reduction and Feature Selection on the Manifold

Dimensionality reduction (DR) on the manifold includes effective methods which project the data from an implicit relational space onto a vectorial space. Regardless of the achievements in this area, these algorithms suffer from the lack of interpretation of the projection dimensions. Therefore, it is often difficult to explain the physical meaning behind the embedding dimensions. In this research, we propose the interpretable kernel DR algorithm (I-KDR) as a new algorithm which maps the data from the feature space to a lower dimensional space where the classes are more condensed with less over…

Discriminative k-shot learning using probabilistic models

This paper introduces a probabilistic framework for k-shot image classification. The goal is to generalise from an initial large-scale classification task to a separate task comprising new classes and small numbers of examples. The new approach not only leverages the feature-based representation learned by a neural network from the initial task (representational transfer), but also information about the classes (concept transfer). The concept information is encapsulated in a probabilistic model for the final layer weights of the neural network which acts as a prior for probabilistic k-shot lea…

Discriminative Active Learning for Domain Adaptation

Domain Adaptation aiming to learn a transferable feature between different but related domains has been well investigated and has shown excellent empirical performances. Previous works mainly focused on matching the marginal feature distributions using the adversarial training methods while assuming the conditional relations between the source and target domain remained unchanged, $i.e.$, ignoring the conditional shift problem. However, recent works have shown that such a conditional shift problem exists and can hinder the adaptation process. To address this issue, we have to leverage labelled…

Learning transferable and discriminative features for unsupervised domain adaptation

Although achieving remarkable progress, it is very difficult to induce a supervised classifier without any labeled data. Unsupervised domain adaptation is able to overcome this challenge by transferring knowledge from a labeled source domain to an unlabeled target domain. Transferability and discriminability are two key criteria for characterizing the superiority of feature representations to enable successful domain adaptation. In this paper, a novel method called \textit{learning TransFerable and Discriminative Features for unsupervised domain adaptation} (TFDF) is proposed to optimize these…

Large Margin Multiclass Gaussian Classification with Differential Privacy

As increasing amounts of sensitive personal information is aggregated into data repositories, it has become important to develop mechanisms for processing the data without revealing information about individual data instances. The differential privacy model provides a framework for the development and theoretical analysis of such mechanisms. In this paper, we propose an algorithm for learning a discriminatively trained multi-class Gaussian classifier that satisfies differential privacy using a large margin loss function with a perturbed regularization term. We present a theoretical upper bound…

Discriminative Sparse Coding on Multi-Manifold for Data Representation and Classification

Sparse coding has been popularly used as an effective data representation method in various applications, such as computer vision, medical imaging and bioinformatics, etc. However, the conventional sparse coding algorithms and its manifold regularized variants (graph sparse coding and Laplacian sparse coding), learn the codebook and codes in a unsupervised manner and neglect the class information available in the training set. To address this problem, in this paper we propose a novel discriminative sparse coding method based on multi-manifold, by learning discriminative class-conditional codeb…

Domain Adaptation with Soft-margin multiple feature-kernel learning beats Deep Learning for surveillance face recognition

Face recognition (FR) is the most preferred mode for biometric-based surveillance, due to its passive nature of detecting subjects, amongst all different types of biometric traits. FR under surveillance scenario does not give satisfactory performance due to low contrast, noise and poor illumination conditions on probes, as compared to the training samples. A state-of-the-art technology, Deep Learning, even fails to perform well in these scenarios. We propose a novel soft-margin based learning method for multiple feature-kernel combinations, followed by feature transformed using Domain Adaptati…

A Note on Improved Loss Bounds for Multiple Kernel Learning

In this paper, we correct an upper bound, presented in~\cite{hs-11}, on the generalisation error of classifiers learned through multiple kernel learning. The bound in~\cite{hs-11} uses Rademacher complexity and has an\emph{additive} dependence on the logarithm of the number of kernels and the margin achieved by the classifier. However, there are some errors in parts of the proof which are corrected in this paper. Unfortunately, the final result turns out to be a risk bound which has a \emph{multiplicative} dependence on the logarithm of the number of kernels and the margin achieved by the clas…

可扩展的最优间隔分布机

Scalable Optimal Margin Distribution Machine

针对最优间隔分布机（ODM）的可扩展性问题，提出可扩展ODM方案，通过分布感知划分（非线性核）和扩展通信高效SVRG（线性核）实现近十倍加速，且几乎不损失泛化性能。

判别分类与生成特征：连接朴素贝叶斯与逻辑回归

Discriminative classification with generative features: bridging Naive Bayes and logistic regression

Smart Bayes通过整合生成特征与判别模型，提升分类性能，优于朴素贝叶斯和逻辑回归。

Nonlinear Kernel Support Vector Machine with 0-1 Soft Margin Loss

Recent advance on linear support vector machine with the 0-1 soft margin loss ($L_{0/1}$-SVM) shows that the 0-1 loss problem can be solved directly. However, its theoretical and algorithmic requirements restrict us extending the linear solving framework to its nonlinear kernel form directly, the absence of explicit expression of Lagrangian dual function of $L_{0/1}$-SVM is one big deficiency among of them. In this paper, by applying the nonparametric representation theorem, we propose a nonlinear model for support vector machine with 0-1 soft margin loss, called $L_{0/1}$-KSVM, which cunningl…

Convex Discriminative Multitask Clustering

Multitask clustering tries to improve the clustering performance of multiple tasks simultaneously by taking their relationship into account. Most existing multitask clustering algorithms fall into the type of generative clustering, and none are formulated as convex optimization problems. In this paper, we propose two convex Discriminative Multitask Clustering (DMTC) algorithms to address the problems. Specifically, we first propose a Bayesian DMTC framework. Then, we propose two convex DMTC objectives within the framework. The first one, which can be seen as a technical combination of the conv…

Asymmetric kernel in Gaussian Processes for learning target variance

This work incorporates the multi-modality of the data distribution into a Gaussian Process regression model. We approach the problem from a discriminative perspective by learning, jointly over the training data, the target space variance in the neighborhood of a certain sample through metric learning. We start by using data centers rather than all training samples. Subsequently, each center selects an individualized kernel metric. This enables each center to adjust the kernel space in its vicinity in correspondence with the topology of the targets --- a multi-modal approach. We additionally ad…

Joints in Random Forests

Decision Trees (DTs) and Random Forests (RFs) are powerful discriminative learners and tools of central importance to the everyday machine learning practitioner and data scientist. Due to their discriminative nature, however, they lack principled methods to process inputs with missing features or to detect outliers, which requires pairing them with imputation techniques or a separate generative model. In this paper, we demonstrate that DTs and RFs can naturally be interpreted as generative models, by drawing a connection to Probabilistic Circuits, a prominent class of tractable probabilistic m…

当核相乘，聚类统一：通过Kronecker积融合嵌入

When Kernels Multiply, Clusters Unify: Fusing Embeddings with the Kronecker Product

提出KrossFuse框架，通过Kronecker积融合互补嵌入以统一聚类结构，并开发可扩展变体RP-KrossFuse，有效弥合跨模态与单模态模型间的性能差距。

Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation

We introduce an explorative active learning (AL) algorithm based on Gaussian process regression and marginalized graph kernel (GPR-MGK) to explore chemical space with minimum cost. Using high-throughput molecular dynamics simulation to generate data and graph neural network (GNN) to predict, we constructed an active learning molecular simulation framework for thermodynamic property prediction. In specific, targeting 251,728 alkane molecules consisting of 4 to 19 carbon atoms and their liquid physical properties: densities, heat capacities, and vaporization enthalpies, we use the AL algorithm t…

Discriminative Learning of the Prototype Set for Nearest Neighbor Classification

The nearest neighbor rule is a classic yet essential classification model, particularly in problems where the supervising information is given by pairwise dissimilarities and the embedding function are not easily obtained. Prototype selection provides means of generalization and improving efficiency of the nearest neighbor model, but many existing methods assume and rely on the analyses of the input vector space. In this paper, we explore a dissimilarity-based, parametrized model of the nearest neighbor rule. In the proposed model, the selection of the nearest prototypes is influenced by the p…