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Deep Learning · Other Representation Learning

Aming Wu, Cheng Deng

To accelerate biochemical research, e.g., drug and protein discovery, molecular representation learning (MRL) has attracted much attention. However, most existing methods follow the closed-set assumption that training and testing data share identical distribution, which limits their generalization abilities in out-of-distribution (OOD) cases. In this paper, we explore designing a new disentangled mechanism for learning generalized molecular representation that exhibits robustness against distribution shifts. And an approach of Concept-Enhanced Feedback Disentanglement (CFD) is proposed, whose goal is to exploit the feedback mechanism to learn distribution-agnostic representation. Specifically, we first propose two dedicated variational encoders to separately decompose distribution-agnostic and spurious features. Then, a set of molecule-aware concepts are tapped to focus on invariant substructure characteristics. By fusing these concepts into the disentangled distribution-agnostic features, the generalization ability of the learned molecular representation could be further enhanced. Next, we execute iteratively the disentangled operations based on a feedback received from the previous output. Finally, based on the outputs of multiple feedback iterations, we construct a self-supervised objective to promote the variational encoders to possess the disentangled capability. In the experiments, our method is verified on multiple real-world molecular datasets. The significant performance gains over state-of-the-art baselines demonstrate that our method can effectively disentangle generalized molecular representation in the presence of various distribution shifts. The source code will be released at https://github.com/AmingWu/MoleculeCFD.

Reinforcement Learning · Deep RL

Chongyi Zheng, Jens Tuyls, Joanne Peng, Benjamin Eysenbach

Self-supervised learning has the potential of lifting several of the key challenges in reinforcement learning today, such as exploration, representation learning, and reward design. Recent work (METRA) has effectively argued that moving away from mutual information and instead optimizing a certain Wasserstein distance is important for good performance. In this paper, we argue that the benefits seen in that paper can largely be explained within the existing framework of mutual information skill learning (MISL).Our analysis suggests a new MISL method (contrastive successor features) that retains the excellent performance of METRA with fewer moving parts, and highlights connections between skill learning, contrastive representation learning, and successor features. Finally, through careful ablation studies, we provide further insight into some of the key ingredients for both our method and METRA.

Reinforcement Learning · Everything Else

Michael Matthews, Michael Beukman, Chris Lu, Jakob Foerster

While large models trained with self-supervised learning on offline datasets have shown remarkable capabilities in text and image domains, achieving the same generalisation for agents that act in sequential decision problems remains an open challenge.In this work, we take a step towards this goal by procedurally generating tens of millions of 2D physics-based tasks and using these to train a general reinforcement learning (RL) agent for physical control.To this end, we introduce Kinetix: an open-ended space of physics-based RL environments that can represent tasks ranging from robotic locomotion and grasping to video games and classic RL environments, all within a unified framework.Kinetix makes use of our novel hardware-accelerated physics engine Jax2D that allows us to cheaply simulate billions of environment steps during training.Our trained agent exhibits strong physical reasoning capabilities in 2D space, being able to zero-shot solve unseen human-designed environments. Furthermore, fine-tuning this general agent on tasks of interest shows significantly stronger performance than training an RL agent *tabula rasa*. This includes solving some environments that standard RL training completely fails at.We believe this demonstrates the feasibility of large scale, mixed-quality pre-training for online RL and we hope that Kinetix will serve as a useful framework to investigate this further.

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

Mingxi Lei, Chunwei Ma, Meng Ding, Yufan Zhou, Ziyun Huang, Jinhui Xu

Deep learning models often struggle with generalization when deploying on real-world data, due to the common distributional shift to the training data. Test-time adaptation (TTA) is an emerging scheme used at inference time to address this issue. In TTA, models are adapted online at the same time when making predictions to test data. Neighbor-based approaches have gained attention recently, where prototype embeddings provide location information to alleviate the feature shift between training and testing data. However, due to their inherit limitation of simplicity, they often struggle to learn useful patterns and encounter performance degradation. To confront this challenge, we study the TTA problem from a geometric point of view. We first reveal that the underlying structure of neighbor-based methods aligns with the Voronoi Diagram, a classical computational geometry model for space partitioning. Building on this observation, we propose the Test-Time adjustment by Voronoi Diagram guidance (TTVD), a novel framework that leverages the benefits of this geometric property. Specifically, we explore two key structures: 1) Cluster-induced Voronoi Diagram (CIVD): This integrates the joint contribution of self-supervision and entropy-based methods to provide richer information. 2) Power Diagram (PD): A generalized version of the Voronoi Diagram that refines partitions by assigning weights to each Voronoi cell. Our experiments under rigid, peer-reviewed settings on CIFAR-10-C, CIFAR-100-C, ImageNet-C, and ImageNet-R shows that TTVD achieves remarkable improvements compared to state-of-the-art methods. Moreover, extensive experimental results also explore the effects of batch size and class imbalance, which are two scenarios commonly encountered in real-world applications. These analyses further validate the robustness and adaptability of our proposed framework.

Deep Learning · Self-Supervised Learning

Prakash Chandra Chhipa, Gautam Vashishtha, Jithamanyu Settur, Rajkumar Saini, Mubarak Shah, Marcus Liwicki

Existing self-supervised adversarial training (self-AT) methods rely on hand-crafted adversarial attack strategies for PGD attacks, which fail to adapt to the evolving learning dynamics of the model and do not account for instance-specific characteristics of images. This results in sub-optimal adversarial robustness and limits the alignment between clean and adversarial data distributions. To address this, we propose $\textit{ASTrA}$ ($\textbf{A}$dversarial $\textbf{S}$elf-supervised $\textbf{Tr}$aining with $\textbf{A}$daptive-Attacks), a novel framework introducing a learnable, self-supervised attack strategy network that autonomously discovers optimal attack parameters through exploration-exploitation in a single training episode. ASTrA leverages a reward mechanism based on contrastive loss, optimized with REINFORCE, enabling adaptive attack strategies without labeled data or additional hyperparameters. We further introduce a mixed contrastive objective to align the distribution of clean and adversarial examples in representation space. ASTrA achieves state-of-the-art results on CIFAR10, CIFAR100, and STL10 while integrating seamlessly as a plug-and-play module for other self-AT methods. ASTrA shows scalability to larger datasets, demonstrates strong semi-supervised performance, and is resilient to robust overfitting, backed by explainability analysis on optimal attack strategies. Project page for source code and other details at https://prakashchhipa.github.io/projects/ASTrA.

Reinforcement Learning · Everything Else

Michał Bortkiewicz, Władysław Pałucki, Vivek Myers, Tadeusz Dziarmaga, Tomasz Arczewski, Łukasz Kuciński, Benjamin Eysenbach

Self-supervision has the potential to transform reinforcement learning (RL), paralleling the breakthroughs it has enabled in other areas of machine learning. While self-supervised learning in other domains aims to find patterns in a fixed dataset, self-supervised goal-conditioned reinforcement learning (GCRL) agents discover *new* behaviors by learning from the goals achieved during unstructured interaction with the environment. However, these methods have failed to see similar success, both due to a lack of data from slow environment simulations as well as a lack of stable algorithms. We take a step toward addressing both of these issues by releasing a high-performance codebase and benchmark (`JaxGCRL`) for self-supervised GCRL, enabling researchers to train agents for millions of environment steps in minutes on a single GPU. By utilizing GPU-accelerated replay buffers, environments, and a stable contrastive RL algorithm, we reduce training time by up to $22\times$. Additionally, we assess key design choices in contrastive RL, identifying those that most effectively stabilize and enhance training performance. With this approach, we provide a foundation for future research in self-supervised GCRL, enabling researchers to quickly iterate on new ideas and evaluate them in diverse and challenging environments. Code: [https://anonymous.4open.science/r/JaxGCRL-2316/README.md](https://anonymous.4open.science/r/JaxGCRL-2316/README.md)

Applications · Health

Jiarui Jin, Haoyu Wang, Hongyan Li, Jun Li, Jiahui Pan, Shenda Hong

Electrocardiogram (ECG) is essential for the clinical diagnosis of arrhythmias and other heart diseases, but deep learning methods based on ECG often face limitations due to the need for high-quality annotations. Although previous ECG self-supervised learning (eSSL) methods have made significant progress in representation learning from unannotated ECG data, they typically treat ECG signals as ordinary time-series data, segmenting the signals using fixed-size and fixed-step time windows, which often ignore the form and rhythm characteristics and latent semantic relationships in ECG signals. In this work, we introduce a novel perspective on ECG signals, treating heartbeats as words and rhythms as sentences. Based on this perspective, we first designed the QRS-Tokenizer, which generates semantically meaningful ECG sentences from the raw ECG signals. Building on these, we then propose HeartLang, a novel self-supervised learning framework for ECG language processing, learning general representations at form and rhythm levels. Additionally, we construct the largest heartbeat-based ECG vocabulary to date, which will further advance the development of ECG language processing. We evaluated HeartLang across six public ECG datasets, where it demonstrated robust competitiveness against other eSSL methods. Our data and code are publicly available at https://github.com/PKUDigitalHealth/HeartLang.

Deep Learning · Self-Supervised Learning

Benoit Dufumier, Javiera Castillo Navarro, Devis Tuia, Jean-Philippe Thiran

Humans perceive the world through multisensory integration, blending the information of different modalities to adapt their behavior.Contrastive learning offers an appealing solution for multimodal self-supervised learning. Indeed, by considering each modality as a different view of the same entity, it learns to align features of different modalities in a shared representation space. However, this approach is intrinsically limited as it only learns shared or redundant information between modalities, while multimodal interactions can arise in other ways. In this work, we introduce CoMM, a Contrastive Multimodal learning strategy that enables the communication between modalities in a single multimodal space. Instead of imposing cross- or intra- modality constraints, we propose to align multimodal representations by maximizing the mutual information between augmented versions of these multimodal features. Our theoretical analysis shows that shared, synergistic and unique terms of information naturally emerge from this formulation, allowing us to estimate multimodal interactions beyond redundancy. We test CoMM both in a controlled and in a series of real-world settings: in the former, we demonstrate that CoMM effectively captures redundant, unique and synergistic information between modalities. In the latter, CoMM learns complex multimodal interactions and achieves state-of-the-art results on seven multimodal tasks.

Deep Learning · Self-Supervised Learning

Siddharth Joshi, Jiayi Ni, Baharan Mirzasoleiman

Dataset distillation (DD) generates small synthetic datasets that can efficiently train deep networks with a limited amount of memory and compute. Despite the success of DD methods for supervised learning, DD for self-supervised pre-training of deep models has remained unaddressed. Pre-training on unlabeled data is crucial for efficiently generalizing to downstream tasks with limited labeled data. In this work, we propose the first effective DD method for SSL pre-training. First, we show, theoretically and empirically, that naiive application of supervised DD methods to SSL fails, due to the high variance of the SSL gradient. Then, we address this issue by relying on insights from knowledge distillation (KD) literature. Specifically, we train a small student model to match the representations of a larger teacher model trained with SSL. Then, we generate a small synthetic dataset by matching the training trajectories of the student models. As the KD objective has considerably lower variance than SSL, our approach can generate synthetic datasets that can successfully pre-train high-quality encoders. Through extensive experiments, we show that our distilled sets lead to up to 13% higher accuracy than prior work, on a variety of downstream tasks, in the presence of limited labeled data. Code at https://github.com/BigML-CS-UCLA/MKDT.

Applications · Computer Vision

Julián Tachella, Mike Davies, Laurent Jacques

Recently, many self-supervised learning methods for image reconstruction have been proposed that can learn from noisy data alone, bypassing the need for ground-truth references. Most existing methods cluster around two classes: i) Stein's Unbiased Risk Estimate (SURE) and similar approaches that assume full knowledge of the noise distribution, and ii) Noise2Self and similar cross-validation methods that require very mild knowledge about the noise distribution. The first class of methods tends to be impractical, as the noise level is often unknown in real-world applications, and the second class is often suboptimal compared to supervised learning.In this paper, we provide a theoretical framework that characterizes this expressivity-robustness trade-off and propose a new approach based on SURE, but unlike the standard SURE, does not require knowledge about the noise level. Throughout a series of experiments, we show that the proposed estimator outperforms other existing self-supervised methods on various imaging inverse problems.

Deep Learning · Graph Neural Networks

Zihan Pengmei, Zhengyuan Shen, Zichen Wang, Marcus Collins, Huzefa Rangwala

The ability to construct transferable descriptors for molecular and biological systems has broad applications in drug discovery, molecular dynamics, and protein analysis. Geometric graph neural networks (Geom-GNNs) utilizing all-atom information have revolutionized atomistic simulations by enabling the prediction of interatomic potentials and molecular properties. Despite these advances, the application of all-atom Geom-GNNs in protein modeling remains limited due to computational constraints. In this work, we first demonstrate the potential of pre-trained Geom-GNNs as zero-shot transfer learners, effectively modeling protein systems with all-atom granularity. Through extensive experimentation to evaluate their expressive power, we characterize the scaling behaviors of Geom-GNNs across self-supervised, supervised, and unsupervised setups. Interestingly, we find that Geom-GNNs deviate from conventional power-law scaling observed in other domains, with no predictable scaling principles for molecular representation learning. Furthermore, we show how pre-trained graph embeddings can be directly used for analysis and synergize with other architectures to enhance expressive power for protein modeling.

Deep Learning · Generative Models and Autoencoders

Liang Chen, Sinan Tan, Zefan Cai, Weichu Xie, Haozhe Zhao, Yichi Zhang, Junyang Lin, Jinze Bai, Tianyu Liu, Baobao Chang

This work tackles the information loss bottleneck of vector-quantization (VQ) autoregressive image generation by introducing a novel model architecture called the 2-Dimensional Autoregression (DnD) Transformer. The DnD-Transformer predicts more codes for an image by introducing a new direction, **model depth**, along with the sequence length. Compared to 1D autoregression and previous work using similar 2D image decomposition such as RQ-Transformer, the DnD-Transformer is an end-to-end model that can generate higher quality images with the same backbone model size and sequence length, opening a new optimization perspective for autoregressive image generation. Furthermore, our experiments reveal that the DnD-Transformer's potential extends beyond generating natural images. It can even generate images with rich text and graphical elements in a self-supervised manner, demonstrating an understanding of these combined modalities. This has not been previously demonstrated for popular vision generative models such as diffusion models, showing a spark of vision-language intelligence when trained solely on images. Code, datasets and models are open at https://github.com/chenllliang/DnD-Transformer.

Theory · Domain Adaptation and Transfer Learning

Gezheng Xu, Hui GUO, Li Yi, Charles Ling, Boyu Wang, Grace Yi

Source-Free Domain Adaptation (SFDA) seeks to adapt a pre-trained source model to the target domain using only unlabeled target data, without access to the original source data. While current state-of-the-art (SOTA) methods rely on leveraging weak supervision from the source model to extract reliable information for self-supervised adaptation, they often overlook the uncertainty that arises during the transfer process. In this paper, we conduct a systematic and theoretical analysis of the uncertainty inherent in existing SFDA methods and demonstrate its impact on transfer performance through the lens of Distributionally Robust Optimization (DRO). Building upon the theoretical results, we propose a novel instance-dependent uncertainty control algorithm for SFDA. Our method is designed to quantify and exploit the uncertainty during the adaptation process, significantly improving the model performance. Extensive experiments on benchmark datasets and empirical analyses confirm the validity of our theoretical findings and the effectiveness of the proposed method. This work offers new insights into understanding and advancing SFDA performance.

Deep Learning · Self-Supervised Learning

Hao Luo, Zongqing Lu

The video-conditioned policy takes prompt videos of the desired tasks as a condition and is regarded for its prospective generalizability. Despite its promise, training a video-conditioned policy is non-trivial due to the need for abundant demonstrations. In some tasks, the expert rollouts are merely available as videos, and costly and time-consuming efforts are required to annotate action labels. To address this, we explore training video-conditioned policy on a mixture of demonstrations and unlabeled expert videos to reduce reliance on extensive manual annotation. We introduce the Joint Embedding Predictive Transformer (JEPT) to learn a video-conditioned policy through sequence modeling. JEPT is designed to jointly learn visual transition prediction and inverse dynamics. The visual transition is captured from both demonstrations and expert videos, on the basis of which the inverse dynamics learned from demonstrations is generalizable to the tasks without action labels. Experiments on a series of simulated visual control tasks evaluate that JEPT can effectively leverage the mixture dataset to learn a generalizable policy. JEPT outperforms baselines in the tasks without action-labeled data and unseen tasks. We also experimentally reveal the potential of JEPT as a simple visual priors injection approach to enhance the video-conditioned policy.

Social Aspects · Trustworthy Machine Learning

Debargha Ganguly, Warren Morningstar, Andrew Yu, Vipin Chaudhary

Generative models can now produce photorealistic synthetic data which is virtually indistinguishable from the real data used to train it. This is a significant evolution over previous models which could produce reasonable facsimiles of the training data, but ones which could be visually distinguished from the training data by human evaluation. Recent work on OOD detection has raised doubts that generative model likelihoods are optimal OOD detectors due to issues involving likelihood misestimation, entropy in the generative process, and typicality. We speculate that generative OOD detectors also failed because their models focused on the pixels rather than the semantic content of the data, leading to failures in near-OOD cases where the pixels may be similar but the information content is significantly different. We hypothesize that estimating typical sets using self-supervised learners leads to better OOD detectors. We introduce a novel approach that leverages representation learning, and informative summary statistics based on manifold estimation, to address all of the aforementioned issues. Our method outperforms other unsupervised approaches and achieves state-of-the art performance on well-established challenging benchmarks, and new synthetic data detection tasks.

Reinforcement Learning · Deep RL

Michael Matthews, Michael Beukman, Chris Lu, Jakob Foerster

While large models trained with self-supervised learning on offline datasets have shown remarkable capabilities in text and image domains, achieving the same generalisation for agents that act in sequential decision problems remains an open challenge.In this work, we take a step towards this goal by procedurally generating tens of millions of 2D physics-based tasks and using these to train a general reinforcement learning (RL) agent for physical control.To this end, we introduce Kinetix: an open-ended space of physics-based RL environments that can represent tasks ranging from robotic locomotion and grasping to video games and classic RL environments, all within a unified framework.Kinetix makes use of our novel hardware-accelerated physics engine Jax2D that allows us to cheaply simulate billions of environment steps during training.Our trained agent exhibits strong physical reasoning capabilities in 2D space, being able to zero-shot solve unseen human-designed environments. Furthermore, fine-tuning this general agent on tasks of interest shows significantly stronger performance than training an RL agent *tabula rasa*. This includes solving some environments that standard RL training completely fails at.We believe this demonstrates the feasibility of large scale, mixed-quality pre-training for online RL and we hope that Kinetix will serve as a useful framework to investigate this further.

Reinforcement Learning · Deep RL

Chongyi Zheng, Jens Tuyls, Joanne Peng, Benjamin Eysenbach

Self-supervised learning has the potential of lifting several of the key challenges in reinforcement learning today, such as exploration, representation learning, and reward design. Recent work (METRA) has effectively argued that moving away from mutual information and instead optimizing a certain Wasserstein distance is important for good performance. In this paper, we argue that the benefits seen in that paper can largely be explained within the existing framework of mutual information skill learning (MISL).Our analysis suggests a new MISL method (contrastive successor features) that retains the excellent performance of METRA with fewer moving parts, and highlights connections between skill learning, contrastive representation learning, and successor features. Finally, through careful ablation studies, we provide further insight into some of the key ingredients for both our method and METRA.

Reinforcement Learning · Online

Aidan Scannell, Mohammadreza Nakhaeinezhadfard, Kalle Kujanpää, Yi Zhao, Kevin Luck, Arno Solin, Joni Pajarinen

In reinforcement learning (RL), world models serve as internal simulators, enabling agents to predict environment dynamics and future outcomes in order to make informed decisions. While previous approaches leveraging discrete latent spaces, such as DreamerV3, have demonstrated strong performance in discrete action settings and visual control tasks, their comparative performance in state-based continuous control remains underexplored. In contrast, methods with continuous latent spaces, such as TD-MPC2, have shown notable success in state-based continuous control benchmarks. In this paper, we demonstrate that modeling discrete latent states has benefits over continuous latent states and that discrete codebook encodings are more effective representations for continuous control, compared to alternative encodings, such as one-hot and label-based encodings. Based on these insights, we introduce DCWM: Discrete Codebook World Model, a self-supervised world model with a discrete and stochastic latent space, where latent states are codes from a codebook. We combine DCWM with decision-time planning to get our model-based RL algorithm, named DC-MPC: Discrete Codebook Model Predictive Control, which performs competitively against recent state-of-the-art algorithms, including TD-MPC2 and DreamerV3, on continuous control benchmarks.

Deep Learning · Self-Supervised Learning

Jiakui Hu, Lujia Jin, Zhengjian Yao, Yanye Lu

This paper proposes the Degradation Classification Pre-Training (DCPT), which enables models to learn how to classify the degradation type of input images for universal image restoration pre-training. Unlike the existing self-supervised pre-training methods, DCPT utilizes the degradation type of the input image as an extremely weak supervision, which can be effortlessly obtained, even intrinsic in all image restoration datasets. DCPT comprises two primary stages. Initially, image features are extracted from the encoder. Subsequently, a lightweight decoder, such as ResNet18, is leveraged to classify the degradation type of the input image solely based on the features extracted in the first stage, without utilizing the input image. The encoder is pre-trained with a straightforward yet potent DCPT, which is used to address universal image restoration and achieve outstanding performance. Following DCPT, both convolutional neural networks (CNNs) and transformers demonstrate performance improvements, with gains of up to 2.55 dB in the 10D all-in-one restoration task and 6.53 dB in the mixed degradation scenarios. Moreover, previous self-supervised pretraining methods, such as masked image modeling, discard the decoder after pre-training, while our DCPT utilizes the pre-trained parameters more effectively. This superiority arises from the degradation classifier acquired during DCPT, which facilitates transfer learning between models of identical architecture trained on diverse degradation types. Source code and models are available at \url{https://github.com/MILab-PKU/dcpt}.

Felix Mujkanovic, Ntumba Elie Nsampi, Christian Theobalt, Hans-Peter Seidel, Thomas Leimkühler

Gaussian scale spaces are a cornerstone of signal representation and processing, with applications in filtering, multiscale analysis, anti-aliasing, and many more. However, obtaining such a scale space is costly and cumbersome, in particular for continuous representations such as neural fields. We present an efficient and lightweight method to learn the fully continuous, anisotropic Gaussian scale space of an arbitrary signal. Based on Fourier feature modulation and Lipschitz bounding, our approach is trained self-supervised, i.e., training does not require any manual filtering. Our neural Gaussian scale-space fields faithfully capture multiscale representations across a broad range of modalities, and support a diverse set of applications. These include images, geometry, light-stage data, texture anti-aliasing, and multiscale optimization.