深度学习 · representation learning

Taking inspiration from Set Theory, we introduce SetCSE, an innovative information retrieval framework. SetCSE employs sets to represent complex semantics and incorporates well-defined operations for structured information querying under the provided context. Within this framework, we introduce an inter-set contrastive learning objective to enhance comprehension of sentence embedding models concerning the given semantics. Furthermore, we present a suite of operations, including SetCSE intersection, difference, and operation series, that leverage sentence embeddings of the enhanced model for complex sentence retrieval tasks. Throughout this paper, we demonstrate that SetCSE adheres to the conventions of human language expressions regarding compounded semantics, provides a significant enhancement in the discriminatory capability of underlying sentence embedding models, and enables numerous information retrieval tasks involving convoluted and intricate prompts which cannot be achieved using existing querying methods.

Deep implicit functions (DIFs) have emerged as a powerful paradigm for many computer vision tasks such as 3D shape reconstruction, generation, registration, completion, editing, and understanding. However, given a set of 3D shapes with associated covariates there is at present no shape representation method which allows to precisely represent the shapes while capturing the individual dependencies on each covariate. Such a method would be of high utility to researchers to discover knowledge hidden in a population of shapes. For scientific shape discovery purpose, we propose a 3D Neural Additive Model for Interpretable Shape Representation ($\texttt{NAISR}$) which describes individual shapes by deforming a shape atlas in accordance to the effect of disentangled covariates. Our approach captures shape population trends and allows for patient-specific predictions through shape transfer. $\texttt{NAISR}$ is the first approach to combine the benefits of deep implicit shape representations with an atlas deforming according to specified covariates. We evaluate $\texttt{NAISR}$ with respect to shape reconstruction, shape disentanglement, shape evolution, and shape transfer on three datasets, i.e. 1) $\textit{Starman}$, a simulated 2D shape dataset; 2) ADNI hippocampus 3D shape dataset; 3) pediatric airway 3D shape dataset. Our experiments demonstrate that $\texttt{NAISR}$ achieves competitive shape reconstruction performance while retaining interpretability. Our code is available at https://github.com/uncbiag/NAISR.

Recent studies have shown that code language model at scale demonstrate significant performance gains on downstream tasks, i.e., code generation. However, most of the existing works on code representation learning train models at a hundred million parameter scale using very limited pretraining corpora. In this work, we fuel code representation learning with a vast amount of code data via a two-stage pretraining scheme. We first train the encoders via a mix that leverages both randomness in masking language modeling and implicit structure and semantic aspects of programming language. We then enhance the representations via contrastive learning with hard negative and hard positive constructed in an unsupervised manner. We establish an off-the-shelf encoder model that persistently outperforms the existing models on a wide variety of downstream tasks by large margins. To comprehend the factors contributing to successful code representation learning, we conduct detailed ablations and share our findings on (i) a customized and effective token-level denoising scheme for source code; (ii) the importance of hard negatives and hard positives; (iii) how the proposed bimodal contrastive learning boost the cross-lingual semantic search performance; and (iv) how the pretraining schemes decide the downstream task performance scales with the model size.

% Self-supervised learning methods have shown promising results across a wide range of tasks in computer vision, natural language processing, and multimodal analysis. However, self-supervised approaches come with a notable limitation, dimensional collapse, where a model doesn't fully utilize its capacity to encode information optimally. Motivated by this, we propose ProSMin, a novel probabilistic self-supervised learning approach that 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 probabilistic knowledge distillation. The two networks are trained via our new loss function based on proper scoring rules. We provide a theoretical justification for ProSMin and demonstrate 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, outperforming the self-supervised baseline in a variety of experiments on large datasets such as ImageNet-O and ImageNet-C. ProSMin thus demonstrates its scalability and real-world applicability. Our code is publicly available: https://github.com/amirvhd/SSL-sore-rule.

Discussion and debate among Large Language Models (LLMs) have gained considerable attention due to their potential to enhance the reasoning ability of LLMs. Although natural language is an obvious choice for communication due to LLM's language understanding capability, the token sampling step needed when generating natural language poses a potential risk of information loss, as it uses only one token to represent the model's belief across the entire vocabulary. In this paper, we introduce a communication regime named CIPHER (Communicative Inter-Model Protocol Through Embedding Representation) to address this issue. Specifically, we remove the token sampling step from LLMs and let them communicate their beliefs across the vocabulary through the expectation of the raw transformer output embeddings. Remarkably, by deviating from natural language, CIPHER offers an advantage of encoding a broader spectrum of information without any modification to the model weights, outperforming the state-of-the-art LLM debate methods using natural language by 0.5-5.0% across five reasoning tasks and multiple open-source LLMs of varying sizes. This showcases the superiority and robustness of embeddings as an alternative "language" for communication among LLMs. We anticipate that CIPHER will inspire further exploration for the design of interactions within LLM agent systems, offering a new direction that could significantly influence future developments in the field.

We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural Networks. We consider large-scale pre-training and downstream tasks on both experimental and predicted structures to enable the systematic evaluation of the quality of the learned structural representation and their usefulness in capturing functional relationships for downstream tasks. We find that: (1) large-scale pretraining on AlphaFold structures and auxiliary tasks consistently improve the performance of both rotation-invariant and equivariant GNNs, and (2) more expressive equivariant GNNs benefit from pretraining to a greater extent compared to invariant models. We aim to establish a common ground for the machine learning and computational biology communities to rigorously compare and advance protein structure representation learning. Our open-source codebase reduces the barrier to entry for working with large protein structure datasets by providing: (1) storage-efficient dataloaders for large-scale structural databases including AlphaFoldDB and ESM Atlas, as well as (2) utilities for constructing new tasks from the entire PDB. ProteinWorkshop is available at: github.com/a-r-j/ProteinWorkshop.

This paper studies the challenging problem of estimating causal effects from observational data, in the presence of unobserved confounders. The two-stage least square (TSLS) method and its variants with a standard instrumental variable (IV) are commonly used to eliminate confounding bias, including the bias caused by unobserved confounders, but they rely on the linearity assumption. Besides, the strict condition of unconfounded instruments posed on a standard IV is too strong to be practical. To address these challenging and practical problems of the standard IV method (linearity assumption and the strict condition), in this paper, we use a conditional IV (CIV) to relax the unconfounded instrument condition of standard IV and propose a non-linear \underline{CIV} regression with \underline{C}onfounding \underline{B}alancing \underline{R}epresentation \underline{L}earning, CBRL.CIV, for jointly eliminating the confounding bias from unobserved confounders and balancing the observed confounders, without the linearity assumption. We theoretically demonstrate the soundness of CBRL.CIV. Extensive experiments on synthetic and two real-world datasets show the competitive performance of CBRL.CIV against state-of-the-art IV-based estimators and superiority in dealing with the non-linear situation.

Self-supervised learning converts raw perceptual data such as images to a compact space where simple Euclidean distances measure meaningful variations in data. In this paper, we extend this formulation by adding additional geometric structure to the embedding space by enforcing transformations of input space to correspond to simple (i.e., linear) transformations of embedding space. Specifically, in the contrastive learning setting, we introduce an equivariance objective and theoretically prove that its minima force augmentations on input space to correspond to rotations on the spherical embedding space. We show that merely combining our equivariant loss with a non-collapse term results in non-trivial representations, without requiring invariance to data augmentations. Optimal performance is achieved by also encouraging approximate invariance, where input augmentations correspond to small rotations. Our method, CARE: Contrastive Augmentation-induced Rotational Equivariance, leads to improved performance on downstream tasks and ensures sensitivity in embedding space to important variations in data (e.g., color) that standard contrastive methods do not achieve. Code is available at https://github.com/Sharut/CARE

We formalize and study a phenomenon called *feature collapse* that makes precise the intuitive idea that entities playing a similar role in a learning task receive similar representations. As feature collapse requires a notion of task, we leverage a synthetic task in which a learner must classify `sentences' constituted of $L$ tokens. We start by showing experimentally that feature collapse goes hand in hand with generalization. We then prove that, in the large sample limit, distinct tokens that play identical roles in the task receive identical local feature representations in the first layer of the network. This analysis shows that a neural network trained on this task provably learns interpretable and meaningful representations in its first layer.

State-of-the-art methods for conditional average treatment effect (CATE) estimation make widespread use of representation learning. Here, the idea is to reduce the variance of the low-sample CATE estimation by a (potentially constrained) low-dimensional representation. However, low-dimensional representations can lose information about the observed confounders and thus lead to bias, because of which the validity of representation learning for CATE estimation is typically violated. In this paper, we propose a new, representation-agnostic refutation framework for estimating bounds on the representation-induced confounding bias that comes from dimensionality reduction (or other constraints on the representations) in CATE estimation. First, we establish theoretically under which conditions CATE is non-identifiable given low-dimensional (constrained) representations. Second, as our remedy, we propose a neural refutation framework which performs partial identification of CATE or, equivalently, aims at estimating lower and upper bounds of the representation-induced confounding bias. We demonstrate the effectiveness of our bounds in a series of experiments. In sum, our refutation framework is of direct relevance in practice where the validity of CATE estimation is of importance.

Congestion is a common failure mode of markets, where consumers compete inefficiently on the same subset of goods (e.g., chasing the same small set of properties on a vacation rental platform). The typical economic story is that prices decongest by balancing supply and demand. But in modern online marketplaces, prices are typically set in a decentralized way by sellers, and the information about items is inevitably partial. The power of a platform is limited to controlling *representations*---the subset of information about items presented by default to users. This motivates the present study of *decongestion by representation*, where a platform seeks to learn representations that reduce congestion and thus improve social welfare. The technical challenge is twofold: relying only on revealed preferences from the choices of consumers, rather than true preferences; and the combinatorial problem associated with representations that determine the features to reveal in the default view. We tackle both challenges by proposing a *differentiable proxy of welfare* that can be trained end-to-end on consumer choice data. We develop sufficient conditions for when decongestion promotes welfare, and present the results of extensive experiments on both synthetic and real data that demonstrate the utility of our approach.

The manifold hypothesis posits that high-dimensional data often lies on a lower-dimensional manifold and that utilizing this manifold as the target space yields more efficient representations. While numerous traditional manifold-based techniques exist for dimensionality reduction, their application in self-supervised learning has witnessed slow progress. The recent MSimCLR method combines manifold encoding with SimCLR but requires extremely low target encoding dimensions to outperform SimCLR, limiting its applicability. This paper introduces a novel learning paradigm using an unbalanced atlas (UA), capable of surpassing state-of-the-art self-supervised learning approaches. We investigated and engineered the DeepInfomax with an unbalanced atlas (DIM-UA) method by adapting the Spatiotemporal DeepInfomax (ST-DIM) framework to align with our proposed UA paradigm. The efficacy of DIM-UA is demonstrated through training and evaluation on the Atari Annotated RAM Interface (AtariARI) benchmark, a modified version of the Atari 2600 framework that produces annotated image samples for representation learning. The UA paradigm improves existing algorithms significantly as the number of target encoding dimensions grows. For instance, the mean F1 score averaged over categories of DIM-UA is~75% compared to ~70% of ST-DIM when using 16384 hidden units.

The ability to predict upcoming events has been hypothesized to comprise a key aspect of natural and machine cognition. This is supported by trends in deep reinforcement learning (RL), where self-supervised auxiliary objectives such as prediction are widely used to support representation learning and improve task performance. Here, we study the effects predictive auxiliary objectives have on representation learning across different modules of an RL system and how these mimic representational changes observed in the brain. We find that predictive objectives improve and stabilize learning particularly in resource-limited architectures, and we identify settings where longer predictive horizons better support representational transfer. Furthermore, we find that representational changes in this RL system bear a striking resemblance to changes in neural activity observed in the brain across various experiments. Specifically, we draw a connection between the auxiliary predictive model of the RL system and hippocampus, an area thought to learn a predictive model to support memory-guided behavior. We also connect the encoder network and the value learning network of the RL system to visual cortex and striatum in the brain, respectively. This work demonstrates how representation learning in deep RL systems can provide an interpretable framework for modeling multi-region interactions in the brain. The deep RL perspective taken here also suggests an additional role of the hippocampus in the brain-- that of an auxiliary learning system that benefits representation learning in other regions.

This work studies the problem of panoptic symbol spotting, which is to spot and parse both countable object instances (windows, doors, tables, etc.) and uncountable stuff (wall, railing, etc.) from computer-aided design (CAD) drawings. Existing methods typically involve either rasterizing the vector graphics into images and using image-based methods for symbol spotting, or directly building graphs and using graph neural networks for symbol recognition. In this paper, we take a different approach, which treats graphic primitives as a set of 2D points that are locally connected and use point cloud segmentation methods to tackle it. Specifically, we utilize a point transformer to extract the primitive features and append a mask2former-like spotting head to predict the final output. To better use the local connection information of primitives and enhance their discriminability, we further propose the attention with connection module (ACM) and contrastive connection learning scheme (CCL). Finally, we propose a KNN interpolation mechanism for the mask attention module of the spotting head to better handle primitive mask downsampling, which is primitive-level in contrast to pixel-level for the image. Our approach, named SymPoint, is simple yet effective, outperforming recent state-of-the-art method GAT-CADNet by an absolute increase of 9.6% PQ and 10.4% RQ on the FloorPlanCAD dataset. The source code and models will be available at \url{https://github.com/nicehuster/SymPoint}.

Self-supervised learning through contrastive representations is an emergent and promising avenue, aiming at alleviating the availability of labeled data. Recent research in the field also demonstrates its viability for several downstream tasks, henceforth leading to works that implement the contrastive principle through innovative loss functions and methods. However, despite achieving impressive progress, most methods depend on prohibitively large batch sizes and compute requirements for good performance. In this work, we propose the $\textbf{AUC}$-$\textbf{C}$ontrastive $\textbf{L}$earning, a new approach to contrastive learning that demonstrates robust and competitive performance in compute-limited regimes. We propose to incorporate the contrastive objective within the AUC-maximization framework, by noting that the AUC metric is maximized upon enhancing the probability of the network's binary prediction difference between positive and negative samples which inspires adequate embedding space arrangements in representation learning. Unlike standard contrastive methods, when performing stochastic optimization, our method maintains unbiased stochastic gradients and thus is more robust to batchsizes as opposed to standard stochastic optimization problems. Remarkably, our method with a batch size of 256, outperforms several state-of-the-art methods that may need much larger batch sizes (e.g., 4096), on ImageNet and other standard datasets. Experiments on transfer learning, few-shot learning, and other downstream tasks also demonstrate the viability of our method.

Gaussian processes (GPs) are popular nonparametric statistical models for learning unknown functions and quantifying the spatiotemporal uncertainty in data. Recent works have extended GPs to model scalar and vector quantities distributed over non-Euclidean domains, including smooth manifolds, appearing in numerous fields such as computer vision, dynamical systems, and neuroscience. However, these approaches assume that the manifold underlying the data is known, limiting their practical utility. We introduce RVGP, a generalisation of GPs for learning vector signals over latent Riemannian manifolds. Our method uses positional encoding with eigenfunctions of the connection Laplacian, associated with the tangent bundle, readily derived from common graph-based approximation of data. We demonstrate that RVGP possesses global regularity over the manifold, which allows it to super-resolve and inpaint vector fields while preserving singularities. Furthermore, we use RVGP to reconstruct high-density neural dynamics derived from low-density EEG recordings in healthy individuals and Alzheimer's patients. We show that vector field singularities are important disease markers and that their reconstruction leads to a comparable classification accuracy of disease states to high-density recordings. Thus, our method overcomes a significant practical limitation in experimental and clinical applications.

Electrocardiograms (ECG) are widely employed as a diagnostic tool for monitoring electrical signals originating from a heart. Recent machine learning research efforts have focused on the application of screening various diseases using ECG signals. However, adapting to the application of screening disease is challenging in that labeled ECG data are limited. Achieving general representation through self-supervised learning (SSL) is a well-known approach to overcome the scarcity of labeled data; however, a naive application of SSL to ECG data, without considering the spatial-temporal relationships inherent in ECG signals, may yield suboptimal results. In this paper, we introduce ST-MEM (Spatio-Temporal Masked Electrocardiogram Modeling), designed to learn spatio-temporal features by reconstructing masked 12-lead ECG data. ST-MEM outperforms other SSL baseline methods in various experimental settings for arrhythmia classification tasks. Moreover, we demonstrate that ST-MEM is adaptable to various lead combinations. Through quantitative and qualitative analysis, we show a spatio-temporal relationship within ECG data. Our code is available at https://github.com/bakqui/ST-MEM.

In the realm of self-supervised learning (SSL), masked image modeling (MIM) has gained popularity alongside contrastive learning methods. MIM involves reconstructing masked regions of input images using their unmasked portions. A notable subset of MIM methodologies employs discrete tokens as the reconstruction target, but the theoretical underpinnings of this choice remain underexplored. In this paper, we explore the role of these discrete tokens, aiming to unravel their benefits and limitations. Building upon the connection between MIM and contrastive learning, we provide a comprehensive theoretical understanding on how discrete tokenization affects the model's generalization capabilities. Furthermore, we propose a novel metric named TCAS, which is specifically designed to assess the effectiveness of discrete tokens within the MIM framework. Inspired by this metric, we contribute an innovative tokenizer design and propose a corresponding MIM method named ClusterMIM. It demonstrates superior performance on a variety of benchmark datasets and ViT backbones. Code is available at \url{https://github.com/PKU-ML/ClusterMIM}.

We propose a game-based formulation for learning dimensionality-reducing representations of feature vectors, when only a prior knowledge on future prediction tasks is available. In this game, the first player chooses a representation, and then the second player adversarially chooses a prediction task from a given class, representing the prior knowledge. The first player aims to minimize, and the second player to maximize, the regret: The minimal prediction loss using the representation, compared to the same loss using the original features. We consider the canonical setting in which the representation, the response to predict and the predictors are all linear functions, and the loss function is the mean squared error. We derive the theoretically optimal representation in pure strategies, which shows the effectiveness of the prior knowledge, and the optimal regret in mixed strategies, which shows the usefulness of randomizing the representation. For general representation, prediction and loss functions, we propose an efficient algorithm to optimize a randomized representation. The algorithm only requires the gradients of the loss function, and is based on incrementally adding a representation rule to a mixture of such rules.

Recent advances in large language model (LLM) pretraining have led to high-quality LLMs with impressive abilities. By compressing such LLMs via quantization to 3-4 bits per parameter, they can fit into memory-limited devices such as laptops and mobile phones, enabling personalized use. Quantizing models to 3-4 bits per parameter can lead to moderate to high accuracy losses, especially for smaller models (1-10B parameters), which are suitable for edge deployment. To address this accuracy issue, we introduce the Sparse-Quantized Representation (SpQR), a new compressed format and quantization technique that enables for the first time \emph{near-lossless} compression of LLMs across model scales while reaching similar compression levels to previous methods. SpQR works by identifying and isolating \emph{outlier weights}, which cause particularly large quantization errors, and storing them in higher precision while compressing all other weights to 3-4 bits, and achieves relative accuracy losses of less than $1\%$ in perplexity for highly-accurate LLaMA and Falcon LLMs. This makes it possible to run a 33B parameter LLM on a single 24 GB consumer GPU without performance degradation at 15\% speedup, thus making powerful LLMs available to consumers without any downsides. SpQR comes with efficient algorithms for both encoding weights into its format, as well as decoding them efficiently at runtime. Specifically, we provide an efficient GPU inference algorithm for SpQR, which yields faster inference than 16-bit baselines at similar accuracy while enabling memory compression gains of more than 4x.