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Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Yan Sun, Li Shen, Dacheng Tao

As a popular paradigm for juggling data privacy and collaborative training, federated learning (FL) is flourishing to distributively process the large scale of heterogeneous datasets on edged clients. Due to bandwidth limitations and security considerations, it ingeniously splits the original problem into multiple subproblems to be solved in parallel, which empowers primal dual solutions to great application values in FL. In this paper, we review the recent development of classical federated primal dual methods and point out a serious common defect of such methods in non-convex scenarios, which we say is a ``dual drift'' caused by dual hysteresis of those longstanding inactive clients under partial participation training. To further address this problem, we propose a novel Aligned Federated Primal Dual (A-FedPD) method, which constructs virtual dual updates to align global consensus and local dual variables for those protracted unparticipated local clients. Meanwhile, we provide a comprehensive analysis of the optimization and generalization efficiency for the A-FedPD method on smooth non-convex objectives, which confirms its high efficiency and practicality. Extensive experiments are conducted on several classical FL setups to validate the effectiveness of our proposed method.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Fang Wu, Shuting Jin, Siyuan Li, Stan Z. Li

Machine learning catalyzes a revolution in chemical and biological science. However, its efficacy is heavily dependent on the availability of labeled data, and annotating biochemical data is extremely laborious. To surmount this data sparsity challenge, we present an instructive learning algorithm named InstructMol to measure pseudo-labels' reliability and help the target model leverage large-scale unlabeled data. InstructMol does not require transferring knowledge between multiple domains, which avoids the potential gap between the pretraining and fine-tuning stages. We demonstrated the high accuracy of InstructMol on several real-world molecular datasets and out-of-distribution (OOD) benchmarks.

Generative Models · Misc

Federico Mora, Justin Wong, Haley Lepe, Sahil Bhatia, Karim Elmaaroufi, George Varghese, Joseph Gonzalez, Elizabeth Polgreen, Sanjit Seshia

Recent advances in large language models (LLMs) for code applications have demonstrated remarkable zero-shot fluency and instruction following on challenging code related tasks ranging from test case generation to self-repair. Unsurprisingly, however, models struggle to compose syntactically valid programs in programming languages unrepresented in pre-training, referred to as very low-resource Programming Languages (VLPLs). VLPLs appear in crucial settings, including domain-specific languages for internal tools, tool-chains for legacy languages, and formal verification frameworks. Inspired by a technique called natural programming elicitation, we propose designing an intermediate language that LLMs ``naturally'' know how to use and which can be automatically compiled to a target VLPL. When LLMs generate code that lies outside of this intermediate language, we use compiler techniques to repair the code into programs in the intermediate language. Overall, we introduce _synthetic programming elicitation and compilation_ (SPEAC), an approach that enables LLMs to generate syntactically valid code even for VLPLs. We empirically evaluate the performance of SPEAC in a case study for the UCLID5 formal verification language and find that, compared to existing retrieval and fine-tuning baselines, SPEAC produces syntactically correct programs more frequently and without sacrificing semantic correctness.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Gyusam Chang, Jiwon Lee, Donghyun Kim, Jinkyu Kim, Dongwook Lee, Daehyun Ji, Sujin Jang, Sangpil Kim

Recent advances in 3D object detection leveraging multi-view cameras have demonstrated their practical and economical value in various challenging vision tasks.However, typical supervised learning approaches face challenges in achieving satisfactory adaptation toward unseen and unlabeled target datasets (i.e., direct transfer) due to the inevitable geometric misalignment between the source and target domains.In practice, we also encounter constraints on resources for training models and collecting annotations for the successful deployment of 3D object detectors.In this paper, we propose Unified Domain Generalization and Adaptation (UDGA), a practical solution to mitigate those drawbacks.We first propose Multi-view Overlap Depth Constraint that leverages the strong association between multi-view, significantly alleviating geometric gaps due to perspective view changes.Then, we present a Label-Efficient Domain Adaptation approach to handle unfamiliar targets with significantly fewer amounts of labels (i.e., 1$\%$ and 5$\%)$, while preserving well-defined source knowledge for training efficiency.Overall, UDGA framework enables stable detection performance in both source and target domains, effectively bridging inevitable domain gaps, while demanding fewer annotations.We demonstrate the robustness of UDGA with large-scale benchmarks: nuScenes, Lyft, and Waymo, where our framework outperforms the current state-of-the-art methods.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Andres Potapczynski, Shikai Qiu, Marc Finzi, Christopher Ferri, Charlie Chen, Micah Goldblum, C. Bayan Bruss, Christopher De Sa, Andrew Wilson

Dense linear layers are the dominant computational bottleneck in large neural networks, presenting a critical need for more efficient alternatives. Previous efforts to develop alternatives have focused on a small number of hand-crafted structured matrices, and have neglected to investigate whether these structures can surpass dense layers in terms of compute-optimal scaling laws when both the model size and training examples are optimally allocated. In this work, we present a unifying framework that enables searching among all linear operators expressible via an Einstein summation. This framework encompasses many previously proposed structures, such as low-rank, Kronecker, Tensor-Train, and Monarch, along with many novel structures. We develop a taxonomy of all such operators based on their computational and algebraic properties, which provides insights into their scaling laws. Combining these insights with empirical evaluation, we identify a subset of structures that achieve equal or better performance than dense layers as a function of training compute. To further improve their compute efficiency, we develop a natural extension of these performant structures that convert them into a sparse Mixture-of-Experts layer. The resulting layer significantly outperforms dense layers in compute-optimal training efficiency for GPT-2 language models.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Yixiong Zou, Shuai Yi, Yuhua Li, Ruixuan Li

Vision Transformer (ViT) has shown great power in learning from large-scale datasets. However, collecting sufficient data for expert knowledge is always difficult. To handle this problem, Cross-Domain Few-Shot Learning (CDFSL) has been proposed to transfer the source-domain knowledge learned from sufficient data to target domains where only scarce data is available. In this paper, we find an intriguing phenomenon neglected by previous works for the CDFSL task based on ViT: leaving the CLS token to random initialization, instead of loading source-domain trained parameters, could consistently improve target-domain performance. We then delve into this phenomenon for an interpretation. We find **the CLS token naturally absorbs domain information** due to the inherent structure of the ViT, which is represented as the low-frequency component in the Fourier frequency space of images. Based on this phenomenon and interpretation, we further propose a method for the CDFSL task to decouple the domain information in the CLS token during the source-domain training, and adapt the CLS token on the target domain for efficient few-shot learning. Extensive experiments on four benchmarks validate our rationale and state-of-the-art performance. Our codes are available at https://github.com/Zoilsen/CLS_Token_CDFSL.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Wenjun Zhang, Liangxiao Jiang, Chaoqun Li

To reduce annotation costs, it is common in crowdsourcing to collect only a few noisy labels from different crowd workers for each instance. However, the limited noisy labels restrict the performance of label integration algorithms in inferring the unknown true label for the instance. Recent works have shown that leveraging neighbor instances can help alleviate this problem. Yet, these works all assume that each instance has the same neighborhood size, which defies common sense. To address this gap, we propose a novel label integration algorithm called K-free nearest neighbor (KFNN). In KFNN, the neighborhood size of each instance is automatically determined based on its attributes and noisy labels. Specifically, KFNN initially estimates a Mahalanobis distance distribution from the attribute space to model the relationship between each instance and all classes. This distance distribution is then utilized to enhance the multiple noisy label distribution of each instance. Subsequently, a Kalman filter is designed to mitigate the impact of noise incurred by neighbor instances. Finally, KFNN determines the optimal neighborhood size by the max-margin learning. Extensive experimental results demonstrate that KFNN significantly outperforms all the other state-of-the-art algorithms and exhibits greater robustness in various crowdsourcing scenarios.

Miscellaneous Aspects of Machine Learning · Kernel methods

Alexander Modell

In this paper, we derive *entrywise* error bounds for low-rank approximations of kernel matrices obtained using the truncated eigen-decomposition (or singular value decomposition). While this approximation is well-known to be optimal with respect to the spectral and Frobenius norm error, little is known about the statistical behaviour of individual entries. Our error bounds fill this gap. A key technical innovation is a delocalisation result for the eigenvectors of the kernel matrix corresponding to small eigenvalues, which takes inspiration from the field of Random Matrix Theory. Finally, we validate our theory with an empirical study of a collection of synthetic and real-world datasets.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Qian Shao, Jiangrui Kang, Qiyuan Chen, Zepeng Li, Hongxia Xu, Yiwen Cao, JIAJUAN LIANG, Jian Wu

Semi-Supervised Learning (SSL) has become a preferred paradigm in many deep learning tasks, which reduces the need for human labor. Previous studies primarily focus on effectively utilising the labelled and unlabeled data to improve performance. However, we observe that how to select samples for labelling also significantly impacts performance, particularly under extremely low-budget settings. The sample selection task in SSL has been under-explored for a long time. To fill in this gap, we propose a Representative and Diverse Sample Selection approach (RDSS). By adopting a modified Frank-Wolfe algorithm to minimise a novel criterion $\alpha$-Maximum Mean Discrepancy ($\alpha$-MMD), RDSS samples a representative and diverse subset for annotation from the unlabeled data. We demonstrate that minimizing $\alpha$-MMD enhances the generalization ability of low-budget learning. Experimental results show that RDSS consistently improves the performance of several popular SSL frameworks and outperforms the state-of-the-art sample selection approaches used in Active Learning (AL) and Semi-Supervised Active Learning (SSAL), even with constrained annotation budgets. Our code is available at [RDSS](https://github.com/YanhuiAILab/RDSS).

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Chen Huang, Skyler Seto, Samira Abnar, David Grangier, Navdeep Jaitly, Joshua Susskind

Large pretrained vision-language models like CLIP have shown promising generalization capability, but may struggle in specialized domains (e.g., satellite imagery) or fine-grained classification (e.g., car models) where the visual concepts are unseen or under-represented during pretraining. Prompt learning offers a parameter-efficient finetuning framework that can adapt CLIP to downstream tasks even when limited annotation data are available. In this paper, we improve prompt learning by distilling the textual knowledge from natural language prompts (either human- or LLM-generated) to provide rich priors for those under-represented concepts. We first obtain a prompt ``summary'' aligned to each input image via a learned prompt aggregator. Then we jointly train a prompt generator, optimized to produce a prompt embedding that stays close to the aggregated summary while minimizing task loss at the same time. We dub such prompt embedding as Aggregate-and-Adapted Prompt Embedding (AAPE). AAPE is shown to be able to generalize to different downstream data distributions and tasks, including vision-language understanding tasks (e.g., few-shot classification, VQA) and generation tasks (image captioning) where AAPE achieves competitive performance. We also show AAPE is particularly helpful to handle non-canonical and OOD examples. Furthermore, AAPE learning eliminates LLM-based inference cost as required by baselines, and scales better with data and LLM model size.

Miscellaneous Aspects of Machine Learning · Representation Learning

Subash Timilsina, Sagar Shrestha, Xiao Fu

A core task in multi-modal learning is to integrate information from multiple feature spaces (e.g., text and audio), offering modality-invariant essential representations of data. Recent research showed that, classical tools such as canonical correlation analysis (CCA) provably identify the shared components up to minor ambiguities, when samples in each modality are generated from a linear mixture of shared and private components. Such identifiability results were obtained under the condition that the cross-modality samples are aligned/paired according to their shared information. This work takes a step further, investigating shared component identifiability from multi-modal linear mixtures where cross-modality samples are unaligned. A distribution divergence minimization-based loss is proposed, under which a suite of sufficient conditions ensuring identifiability of the shared components are derived. Our conditions are based on cross-modality distribution discrepancy characterization and density-preserving transform removal, which are much milder than existing studies relying on independent component analysis. More relaxed conditions are also provided via adding reasonable structural constraints, motivated by available side information in various applications. The identifiability claims are thoroughly validated using synthetic and real-world data.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Sebastian Damrich, Philipp Berens, Dmitry Kobak

Persistent homology is a popular computational tool for analyzing the topology of point clouds, such as the presence of loops or voids. However, many real-world datasets with low intrinsic dimensionality reside in an ambient space of much higher dimensionality. We show that in this case traditional persistent homology becomes very sensitive to noise and fails to detect the correct topology. The same holds true for existing refinements of persistent homology. As a remedy, we find that spectral distances on the k-nearest-neighbor graph of the data, such as diffusion distance and effective resistance, allow to detect the correct topology even in the presence of high-dimensional noise. Moreover, we derive a novel closed-form formula for effective resistance, and describe its relation to diffusion distances. Finally, we apply these methods to high-dimensional single-cell RNA-sequencing data and show that spectral distances allow robust detection of cell cycle loops.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Hui Chen, Yanbin Liu, Yongqiang Ma, Nanning Zheng, Xin Yu

Pre-trained vision-language models (VLMs) such as CLIP have shown excellent performance for zero-shot classification. Based on CLIP, recent methods design various learnable prompts to evaluate the zero-shot generalization capability on a base-to-novel setting. This setting assumes test samples are already divided into either base or novel classes, limiting its application to realistic scenarios. In this paper, we focus on a more challenging and practical setting: generalized zero-shot learning (GZSL), i.e., testing with no information about the base/novel division. To address this challenging zero-shot problem, we introduce two unique designs that enable us to classify an image without the need of knowing whether it comes from seen or unseen classes. Firstly, most existing methods only adopt a single latent space to align visual and linguistic features, which has a limited ability to represent complex visual-linguistic patterns, especially for fine-grained tasks. Instead, we propose a dual-space feature alignment module that effectively augments the latent space with a novel attribute space induced by a well-devised attribute reservoir. In particular, the attribute reservoir consists of a static vocabulary and learnable tokens complementing each other for flexible control over feature granularity. Secondly, finetuning CLIP models (e.g., prompt learning) on seen base classes usually sacrifices the model's original generalization capability on unseen novel classes. To mitigate this issue, we present a new topology-preserving objective that can enforce feature topology structures of the combined base and novel classes to resemble the topology of CLIP. In this manner, our model will inherit the generalization ability of CLIP through maintaining the pairwise class angles in the attribute space. Extensive experiments on twelve object recognition datasets demonstrate that our model, termed Topology-Preserving Reservoir (TPR), outperforms strong baselines including both prompt learning and conventional generative-based zero-shot methods.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Lixu Wang, Xinyu Du, Qi Zhu

Cross-domain retrieval (CDR) is finding increasingly broad applications across various domains. However, existing efforts have several major limitations, with the most critical being their reliance on accurate supervision. Recent studies thus focus on achieving unsupervised CDR, but they typically assume that the category spaces across domains are identical, an assumption that is often unrealistic in real-world scenarios. This is because only through dedicated and comprehensive analysis can the category composition of a data domain be obtained, which contradicts the premise of unsupervised scenarios. Therefore, in this work, we introduce the problem of **U**niversal **U**nsupervised **C**ross-**D**omain **R**etrieval (U^2CDR) for the first time and design a two-stage semantic feature learning framework to address it. In the first stage, a cross-domain unified prototypical structure is established under the guidance of an instance-prototype-mixed contrastive loss and a semantic-enhanced loss, to counteract category space differences. In the second stage, through a modified adversarial training mechanism, we ensure minimal changes for the established prototypical structure during domain alignment, enabling more accurate nearest-neighbor searching. Extensive experiments across multiple datasets and scenarios, including close-set, partial, and open-set CDR, demonstrate that our approach significantly outperforms existing state-of-the-art CDR methods and other related methods in solving U^2CDR challenges.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Atsutoshi Kumagai, Tomoharu Iwata, Hiroshi Takahashi, Taishi Nishiyama, Yasuhiro Fujiwara

Maximizing the area under the receiver operating characteristic curve (AUC) is a popular approach to imbalanced binary classification problems. Existing AUC maximization methods usually assume that training and test distributions are identical. However, this assumption is often violated in practice due to {\it a positive distribution shift}, where the negative-conditional density does not change but the positive-conditional density can vary. This shift often occurs in imbalanced classification since positive data are often more diverse and time-varying than negative data. To deal with this shift, we theoretically show that the AUC on the test distribution can be expressed by using the positive and marginal training densities and the marginal test density. Based on this result, we can maximize the AUC on the test distribution by using positive and unlabeled data in the training distribution and unlabeled data in the test distribution. The proposed method requires only positive labels in the training distribution as supervision. Moreover, the derived AUC has a simple form and thus is easy to implement. The effectiveness of the proposed method is shown with four real-world datasets.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Yuyang Huo, Lin Lu, Haojie Ren, Changliang Zou

Real-time decision-making gets more attention in the big data era. Here, we consider the problem of sample selection in the online setting, where one encounters a possibly infinite sequence of individuals collected over time with covariate information available. The goal is to select samples of interest that are characterized by their unobserved responses until the user-specified stopping time. We derive a new decision rule that enables us to find more preferable samples that meet practical requirements by simultaneously controlling two types of general constraints: individual and interactive constraints, which include the widely utilized False Selection Rate (FSR), cost limitations, and diversity of selected samples. The key elements of our approach involve quantifying the uncertainty of response predictions via predictive inference and addressing individual and interactive constraints in a sequential manner. Theoretical and numerical results demonstrate the effectiveness of the proposed method in controlling both individual and interactive constraints.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Wangbo Zhao, Jiasheng Tang, Yizeng Han, Yibing Song, Kai Wang, Gao Huang, Fan Wang, Yang You

Existing parameter-efficient fine-tuning (PEFT) methods have achieved significant success on vision transformers (ViTs) adaptation by improving parameter efficiency. However, the exploration of enhancing inference efficiency during adaptation remains underexplored. This limits the broader application of pre-trained ViT models, especially when the model is computationally extensive. In this paper, we propose Dynamic Tuning (DyT), a novel approach to improve both parameter and inference efficiency for ViT adaptation. Specifically, besides using the lightweight adapter modules, we propose a token dispatcher to distinguish informative tokens from less important ones, allowing the latter to dynamically skip the original block, thereby reducing the redundant computation during inference. Additionally, we explore multiple design variants to find the best practice of DyT. Finally, inspired by the mixture-of-experts (MoE) mechanism, we introduce an enhanced adapter to further boost the adaptation performance. We validate DyT across various tasks, including image/video recognition and semantic segmentation. For instance, DyT achieves superior performance compared to existing PEFT methods while evoking only 71% of their FLOPs on the VTAB-1K benchmark.

Generative Models · Misc

Deqian Kong, Yuhao Huang, Jianwen Xie, Edouardo Honig, Ming Xu, Shuanghong Xue, Pei Lin, Sanping Zhou, Sheng Zhong, Nanning Zheng 等

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables.We propose the Latent Prompt Transformer (LPT), a novel generative model comprising three components: (1) a latent vector with a learnable prior distribution modeled by a neural transformation of Gaussian white noise; (2) a molecule generation model based on a causal Transformer, which uses the latent vector as a prompt; and (3) a property prediction model that predicts a molecule's target properties and/or constraint values using the latent prompt. LPT can be learned by maximum likelihood estimation on molecule-property pairs. During property optimization, the latent prompt is inferred from target properties and constraints through posterior sampling and then used to guide the autoregressive molecule generation.After initial training on existing molecules and their properties, we adopt an online learning algorithm to progressively shift the model distribution towards regions that support desired target properties. Experiments demonstrate that LPT not only effectively discovers useful molecules across single-objective, multi-objective, and structure-constrained optimization tasks, but also exhibits strong sample efficiency.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Felix Dangel

Despite their simple intuition, convolutions are more tedious to analyze than dense layers, which complicates the transfer of theoretical and algorithmic ideas to convolutions. We simplify convolutions by viewing them as tensor networks (TNs) that allow reasoning about the underlying tensor multiplications by drawing diagrams, manipulating them to perform function transformations like differentiation, and efficiently evaluating them with `einsum`. To demonstrate their simplicity and expressiveness, we derive diagrams of various autodiff operations and popular curvature approximations with full hyper-parameter support, batching, channel groups, and generalization to any convolution dimension. Further, we provide convolution-specific transformations based on the connectivity pattern which allow to simplify diagrams before evaluation. Finally, we probe performance. Our TN implementation accelerates a recently-proposed KFAC variant up to 4.5 x while removing the standard implementation's memory overhead, and enables new hardware-efficient tensor dropout for approximate backpropagation.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Mingjia Li, Shuang Li, Tongrui Su, Longhui Yuan, Jian Liang, Wei Li

Capitalizing on the complementary advantages of generative and discriminative models has always been a compelling vision in machine learning, backed by a growing body of research. This work discloses the hidden semantic structure within score-based generative models, unveiling their potential as effective discriminative priors. Inspired by our theoretical findings, we propose DUSA to exploit the structured semantic priors underlying diffusion score to facilitate the test-time adaptation of image classifiers or dense predictors. Notably, DUSA extracts knowledge from a single timestep of denoising diffusion, lifting the curse of Monte Carlo-based likelihood estimation over timesteps. We demonstrate the efficacy of our DUSA in adapting a wide variety of competitive pre-trained discriminative models on diverse test-time scenarios. Additionally, a thorough ablation study is conducted to dissect the pivotal elements in DUSA. Code is publicly available at https://github.com/BIT-DA/DUSA.