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Deep Learning · Graph Neural Networks

Boshra Ariguib, Mathias Niepert, Andrei Manolache

High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce. While self-supervised pretraining on molecular graphs has shown promise, many existing approaches either depend on hand-crafted augmentations or complex generative objectives, and often rely solely on 2D topology, leaving valuable 3D structural information underutilized. To address this gap, we introduce C-FREE (**C**ontrast-**F**ree **R**epresentation learning on **E**go-n**e**ts), a simple framework that integrates 2D graphs with ensembles of 3D conformers. C-FREE learns molecular representations by predicting subgraph embeddings from their complementary neighborhoods in the latent space, using fixed-radius ego-nets as modeling units across different conformers. This design allows us to integrate both geometric and topological information within a hybrid Graph Neural Network (GNN)-Transformer backbone, without negatives, positional encodings, or expensive pre-processing. Pretraining on the GEOM dataset, which provides rich 3D conformational diversity, C-FREE achieves state-of-the-art results on MoleculeNet, surpassing contrastive, generative, and other multimodal self-supervised methods. Fine-tuning across datasets with diverse sizes and molecule types further demonstrates that pretraining transfers effectively to new chemical domains, highlighting the importance of 3D-informed molecular representations.

Deep Learning · Generative Models and Autoencoders

Hila Chefer, Patrick Esser, Dominik Lorenz, Dustin Podell, Vikash Raja, Vinh Tong, Antonio Torralba, Robin Rombach

Strong semantic representations improve the convergence and generation quality of diffusion and flow models. Existing approaches largely rely on external models, which require separate training, operate on misaligned objectives, and exhibit unexpected scaling behavior. We argue that this dependence arises from the model's training objective, which poses a denoising task with little incentive to learn semantic representations. We introduce *Self-Flow*: a self-supervised flow matching paradigm that integrates representation learning within the generative framework. Our key mechanism, *Dual-Timestep Scheduling*, applies heterogeneous noise levels across tokens, creating an information asymmetry that forces the model to infer missing information from corrupted inputs. This drives learning strong representations alongside generative capabilities without external supervision. Our method generalizes across modalities and enables multi-modal training while following expected scaling laws, achieving superior image, video, and audio generation.

Applications · Computer Vision

Jingwen Ma, Xinpeng Zhang, Fan Shi, Xu Cheng, Shengyong Chen

Multi-frame infrared small target detection suffers from extreme semantic paucity of targets and representation collapse due to overwhelming class imbalance, resulting in the persistent inability to accurately distinguish point-like targets from dynamic background clutter. To address these issues, we propose CodeMamba, a collaborative dual-stream framework that reframes this task as the complementary mechanisms of background manifold modeling and motion singularity capturing. The implicit stream emphasizes background regularity and anomaly localization, while the explicit stream focuses on motion consistency and spatiotemporal singularity. Finally, we design a Bayesian uncertainty-weighted fusion module that estimates the reliability of each stream by quantifying its observation noise. Extensive experiments on the IRDST and DAUB benchmarks demonstrate that CodeMamba not only outperforms existing methods but also achieves enhanced sensitivity to point-like targets.

Applications · Computer Vision

Jingyun Fu, Zhiyu Xiang, Na Zhao

Due to the difficulty of obtaining ground-truth data for 4D radar scene flow estimation, previous methods typically rely on either self-supervised losses or cross-modal supervision using 3D LiDAR data, 2D images, and odometry. However, self-supervised approaches often yield suboptimal results due to radar’s inherently low-fidelity measurements, while existing cross-modal supervised methods introduce complex multi-task architecture and require costly LiDAR sensors to generate pseudo radar scene flow labels from pretrained 3D tracking models. To overcome these limitations, we propose a task-specific iterative framework for weakly supervised radar scene flow learning, using only images and odometry for auxiliary supervision during training. Specially, we establish two novel instance-aware self-supervised losses by exploiting off-the-shelf 2D tracking and segmentation algorithms to obtain tracked instance masks, which are back-projected into 3D space to provide instance-level semantic guidance; for static regions, we integrate vehicle odometry with radar’s intrinsic motion cues to construct a rigid static loss. Extensive experiments on the real-world View-of-Delft (VoD) dataset demonstrate that our method not only surpasses state-of-the-art cross-modal supervised approaches that rely on 3D multi-object tracking on dense LiDAR point clouds but also outperforms existing fully supervised scene flow estimation methods. The source code will be released upon acceptance.

General Machine Learning · Unsupervised and Semi-supervised Learning

Henry Li, Robin Scheibler, Efthymios Tzinis, Matt Shannon, Arnaud Doucet, john hershey

The goal of single-channel source separation is to reconstruct $K$ sources given their mixture. In supervised settings where vast amounts of clean source data are available, this challenging, ill-posed problem has been addressed successfully by generative diffusion and flow-based prior models. However, access to such clean source samples is often limited. To bridge this gap, we present Separation via Unsupervised Remixing Flow (\textbf{SURF}), an unsupervised flow matching approach for source separation that learns directly from observed mixtures. This method relies on a novel combination of state-of-the-art supervised flow matching and regression-based self-supervised techniques. At a high level, starting from a teacher model, we utilize a ``remixing'' step to bootstrap the learning of a student flow model from the teacher's estimates. We provide insights into the objectives optimized by this approach and draw a novel connection to the Wake-Sleep algorithm. Empirical evaluations on image and audio benchmarks demonstrate that \textbf{SURF} establishes a new state-of-the-art, significantly outperforming existing unsupervised methods.

Deep Learning · Self-Supervised Learning

Denis Janiak, Jakub Binkowski, Tomasz Kajdanowicz

Out-of-distribution (OOD) detection is critical for reliable deployment of vision models. Mahalanobis-based detectors remain strong baselines, yet their performance varies widely across modern pretrained representations, and it is unclear which properties of a feature space cause these methods to succeed or fail. We conduct a large-scale study across diverse foundation-model backbones and Mahalanobis variants. First, we show that Mahalanobis-style OOD detection is not universally reliable: performance is highly representation-dependent and can shift substantially with pretraining data and fine-tuning regimes. Second, we link this variability to in-distribution geometry and identify a two-term ID summary that consistently tracks Mahalanobis OOD behavior across detectors: within-class spectral structure and local intrinsic dimensionality. Finally, we treat normalization as a geometric control mechanism and introduce radially scaled $\ell_2$ normalization, $\phi_\beta(z)=z/\|z\|^\beta$, which preserves directions while contracting or expanding feature radii. Varying $\beta$ changes the radii while preserving directions, so the same quadratic detector sees a different ID geometry. We choose $\beta$ from ID-only geometry signals and typically outperform fixed normalization baselines.

Applications · Time Series

Vasilii Feofanov, Songkang Wen, Shifeng Xie, Simon Roschmann, Marius Alonso, Hongbo Guo, Romain Ilbert, Malik TIOMOKO, Quentin Bouniot, Zeynep Akata 等

While foundation models have revolutionized various domains, their application to time series classification remains rather under-explored, with existing literature predominantly focused on forecasting. To bridge this gap, we introduce \textbf{Mantis}, a transformer-based foundation model pre-trained exclusively on synthetic data via self-supervised contrastive learning. We demonstrate that effective tokenization is critical to unlocking the full potential of transformers, proposing a novel token generator unit. Furthermore, we introduce an enhanced test-time methodology that bridges the performance gap between Mantis and strong specialized approaches by leveraging intermediate-layer representations, self-ensembling, and cross-model embedding fusion. Extensive experiments demonstrate that Mantis establishes a new state-of-the-art, outperforming existing foundation models across four diverse dataset collections covering various application domains.

Deep Learning · Foundation Models

Ting Huang, Zeyu Zhang, Hao Tang

This position paper argues that reinforcement learning (RL) should be used to *adjust* foundation models after pretraining and cold-start supervision, not *abused* as a default recipe for capability creation or early-stage training. We view RL as a high-cost, high-leverage post-training operator that reallocates probability mass toward behaviors a model can already express, but rarely creates new reasoning capacities from scratch in a compute-efficient, stable, and controllable way. This distinction matters now because “RL-zero” narratives risk normalizing expensive and brittle RL-first pipelines as the primary path to reasoning, even though practice increasingly shows that cold-start supervision is a prerequisite for reliable RL and that RL is most effective as targeted refinement. Across modalities and domains, we emphasize a recurring regularity: supervision establishes usable reasoning structure, while RL mainly sharpens correctness, consistency, and constraint satisfaction, especially under hard constraints or distribution shift. We further argue for reward minimalism: simple, verifiable rewards often suffice and reduce proxy-driven failure modes relative to over-engineered reward models. Finally, we discuss how self-supervised RL can support self-evolution when grounded in verifiable signals and structured interaction environments. Together, these arguments motivate treating RL as a disciplined adjustment stage with explicit entry criteria and compute-accountable evaluation.

Deep Learning · Self-Supervised Learning

Fabian A Mikulasch, Friedemann Zenke

Self-supervised learning (SSL) excels at finding general-purpose latent representations from complex data, yet lacks a unifying theoretical framework that explains the diverse existing methods and guides the design of new ones. We cast SSL as latent distribution matching (DM): learning representations that maximize their log-probability under an assumed latent model (alignment), while maximizing latent entropy to prevent collapse (uniformity). This view unifies independent component analysis with contrastive, non-contrastive, and predictive SSL methods, including stop-gradient approaches. Leveraging DM, we derive a nonlinear, sampling-free Bayesian filtering model with a Kalman-based predictor for high-dimensional timeseries. We further prove that predictive DM yields identifiable latent representations under mild assumptions, even with nonlinear predictors. Overall, DM clarifies the assumptions behind established SSL methods and provides principled guidance for developing new approaches.

Applications · Health / Medicine

Hao Zhou, Simon Lee, Cyrus Tanade, Keum San Chun, Juhyeon Lee, Migyeong Gwak, Megha Thukral, Justin Sung, Eugene Hwang, Mehrab Bin Morshed 等

Biosignals acquired from different locations on the body often provide temporally ordered views of the same underlying physiological process. However, most existing self-supervised learning methods treat these signals as interchangeable views, overlooking the directional temporal dynamics that link them. A canonical example is the relationship between electrocardiography (ECG), which captures the electrical activation initiating each heartbeat, and photoplethysmography (PPG), which records the resulting peripheral pulse delayed by vascular dynamics. To capture this structured relationship, we introduce xMAE, a biosignal pretraining framework that leverages masked cross-modal reconstruction across temporally ordered biosignals as a training-time constraint to encourage physiologically meaningful timing structure in the learned representations. We show that pretraining with xMAE yields representations that outperform both unimodal and multimodal baselines on 15 of 19 downstream tasks, including cardiovascular outcome prediction, abnormal laboratory test detection, sleep staging, and demographic inference, while generalizing across devices, body locations, and acquisition settings. Further analysis suggests that the ECG--PPG timing structure is reflected in the learned PPG representations. More broadly, xMAE demonstrates the effectiveness of incorporating temporal structure into multimodal pretraining when signals observe different stages of a shared underlying process.

Augustinos Saravanos, Oswin So, H M Sabbir Ahmad, Chuchu Fan

We introduce *FlowOptimizer*, a deep unfolded, flow-based framework for learned iterative optimization. Motivated by the expressiveness of flow models, we represent each optimization iteration via a velocity field that operates on a population of candidate solutions, i.e., a set of parallel iterates, conditioned on contextual information including their objective values and gradients, as well as population-level statistics. The velocity field is initially trained in a simulation-free manner by matching displacements from source populations to improved target ones obtained through sampling the objective. Subsequently, we unfold this velocity field as the internal iteration of an optimization sequence, and fine-tune it in an end-to-end manner by directly optimizing objective values over a targeted class of problems. Notably, FlowOptimizer is a self-supervised framework whose training relies solely on objective evaluations without requiring knowledge of solutions. We evaluate our approach on a series of tasks from standard non-convex optimization benchmarks to real-world problems from supply chain, robotics and power grid applications. FlowOptimizer consistently outperforms well-established sampling-based/gradient-based traditional optimization and learning-to-optimize methods, often by orders of magnitude in terms of solution quality. We further highlight its ability to be trained on low-dimensional problems and successfully generalize to substantially higher-dimensional $(\times 10)$ ones.

Deep Learning · Self-Supervised Learning

Abdul-Kazeem Shamba, Kerstin Bach, Gavin Taylor

Self-supervised learning for time-series representation aims to reduce reliance on labeled data while maintaining strong downstream performance, yet many existing approaches incur high computational costs or rely on assumptions that do not hold across diverse temporal dynamics. In this work, we introduce Divide and Contrast (Di-COT), an unsupervised framework that avoids data augmentation and multiple encoder passes by contrasting informative substructures within a window rather than individual timesteps. Di-COT stochastically partitions each window into a small number of overlapping sub-blocks per iteration, enabling efficient and meaningful contrast while mitigating false positives during temporal transitions. To further improve scalability, we adopt a contrastive objective whose computation depends on the batch size and the number of sub-blocks, making loss computation independent of sequence length. Extensive experiments on six large-scale real-world datasets, as well as the UCR and UEA benchmarks, demonstrate that Di-COT learns transferable representations while achieving state-of-the-art performance with substantially reduced training time.

Deep Learning · Graph Neural Networks

Geng Tang, Keyu Liu, Xibei Yang, Yuhua Qian

Graph Masked Auto-Encoder (GMAE) has emerged as a prevalent self-supervised paradigm, showing superior performance in graph learning. However, existing methods mainly emphasize reconstruction outcomes and give limited specification to how neighborhood context is used for reconstruction. Our experimental investigation presents that, even when reconstruction outcomes are similar, the ways of using neighborhood context differ substantially, resulting in performance shift. To address this issue, we propose Consistency- and Coverage-aware Graph Masked Auto-Encoder (C2-GMAE), which encourages more consistent use of neighborhood context and promotes broader training coverage in the graph. Specifically, C2-GMAE leverages positional encoding as an observable structural reference, introduces density-partitioned masking to improve coverage across regions, and amplifies heterophilic edges to reduce the attenuation of discriminative relational information during reconstruction. Extensive experiments on multiple benchmarks demonstrate that C2-GMAE improves downstream performance against GMAE baselines.

Deep Learning · Large Language Models

Xingrun Xing, Zhiyuan Fan, Jie Lou, Guoqi Li, Jiajun Zhang, Debing Zhang

Recent reinforcement learning (RL) based large-thinking models demonstrate impressive expert-level abilities, i.e., software and math, but still rely heavily on verifiable rewards in specific domains, which places a significant bottleneck to extend the performance boundary of general reasoning capabilities. In this work, we propose PretrainZero, a reinforcement active learning framework built on the pretraining corpus to extend RL from domain-specific post-training to general pretraining. PretrainZero features the following characteristics: 1) Active pretraining: inspired by the active learning ability of humans, PretrainZero learns a unified reasoning policy to actively identify reasonable and informative contents from pretraining corpus, and reason to predict these contents by RL. 2) Self-supervised learning: without any verifiable labels, pretrained reward models, or supervised fine-tuning, we directly pretrain reasoners from $3\sim30$B base models on the general Wikipedia corpus using RL, significantly breaking the verification data-wall for general reasoning. 3) Verification scaling: by tackling increasingly challenging masked spans, PretrainZero substantially enhances the general reasoning abilities of pretrained base models. In reinforcement pretraining, PretrainZero improves Qwen3-4B-Base for 8.43, 5.96 and 10.60 on MMLU-Pro, SuperGPQA and math average benchmarks. In post-training, the pretrained models can also serve as reasoning foundation models for downstream RLVR tasks.

Deep Learning · Self-Supervised Learning

Houtan Ghaffari, Lukas Rauch, Christoph Scholz, Paul Devos

Probing is widely adopted in computer vision to faithfully evaluate self-supervised learning (SSL) embeddings, as finetuning may misrepresent their inherent quality. In contrast, audio SSL models still rely on finetuning because simple probing fails to unlock their full potential and alters their rankings when competing for SOTA on AudioSet. Hence, a robust and efficient probing mechanism is required to guide the trajectory of audio SSL towards reliable and reproducible methods. We introduce *Convex Gated Probing* (CGP), a prototype-based method that drastically closes the gap between finetuning and probing in audio. CGP efficiently utilizes all frozen layers via a gating mechanism and exposes the location of latent task-relevant information. Guided by CGP, we rework the entire SSL pipeline to address reproducibility issues in current SOTA audio models that use legacy implementations of prior SSL methods. By refining data preprocessing, model architecture, and pretraining recipe, we introduce *Better Audio Transformer* (BAT), and establish new SOTA on audio benchmarks.

Deep Learning · Generative Models and Autoencoders

Xiao Li, Yixuan Jia, Zekai Zhang, Xiang Li, Lianghe Shi, Jinxin Zhou, Zhihui Zhu, Liyue Shen, Qing Qu

Diffusion models are effective generative frameworks with strong representation learning capabilities, yet the intrinsic properties that govern their semantic structure and generalization remain poorly understood. Drawing inspiration from self-supervised representation learning (SSL), we introduce an evaluation framework that decomposes diffusion features into a perturbation invariant component and a residual component induced by noise and augmentations. From this decomposition we derive the Invariant Contamination Ratio (ICR), a Fisher-based metric that measures how residual, augmentation-sensitive energy contaminates invariant signal in feature space. We use this framework to analyze both discriminative and generative behavior. On the representation side, we find invariance peaks at intermediate noise levels, which also yield the best downstream classification performance. On the generative side, we study how training transitions from genuine generalization to memorization in data-limited regimes, and find that $\mathrm{ICR}$ serves as a sensitive training time indicator of the early learning phenomenon: rising residual energy along Fisher directions marks the onset of memorization, detectable from training features alone without external evaluators or held-out test sets. Overall, our results show diffusion models can be monitored from a self-supervised perspective via the geometry of their learned representations.

Deep Learning · Self-Supervised Learning

Hanxun Huang, Qizhou Wang, Xingjun Ma, Cihang Xie, Christopher Leckie, Sarah Erfani

Audio self-supervised learning (SSL) aims to learn general-purpose representations from large-scale unlabeled audio data and has achieved remarkable progress in recent years. While most prior work relies on generative reconstruction objectives, contrastive approaches remain relatively underexplored, in part due to the high computational cost of designing effective augmentation strategies and the large batch sizes typically required for pre-training. In this work, we introduce **AudioMosaic**, an audio encoder for general audio understanding. During pre-training, AudioMosaic applies time–frequency masking to spectrogram patches to form paired inputs, employing an elegant and efficient augmentation strategy that significantly reduces computational cost while supporting large-batch training. The AudioMosaic encoder learns discriminative utterance-level representations that exhibit strong transferability across datasets, domains, and acoustic conditions. Extensive experiments demonstrate that AudioMosaic achieves state-of-the-art performance on multiple standard benchmarks. Moreover, we show that the pretrained AudioMosaic encoder enhances audio perception when integrated with large language models (LLMs).

General Machine Learning · Representation Learning

Chankyo Kim, Sicheng Zhao, Minghan Zhu, Tzu-Yuan Lin, Maani Ghaffari

Many scientific and geometric problems exhibit general linear symmetries, yet most equivariant neural networks are built for compact groups or simple vector features, limiting their reuse on matrix-valued data such as covariances, inertias, or shape tensors. We introduce \textbf{Reductive Lie Neurons (ReLNs)}, an exactly $\mathrm{GL}(n)$-equivariant architecture that natively supports matrix-valued and Lie-algebraic features. ReLNs resolve a central stability issue for reductive Lie algebras by introducing a non-degenerate adjoint (conjugation)-invariant bilinear form, enabling principled nonlinear interactions and invariant feature construction in a single architecture that \textit{transfers across subgroups without redesign}. We demonstrate ReLNs on algebraic tasks with $\mathfrak{sl}(3)$ and $\mathfrak{sp}(4)$ symmetries, Lorentz-equivariant particle physics, uncertainty-aware drone state estimation via joint velocity--covariance processing, learning from 3D Gaussian-splat representations, and EMLP double-pendulum benchmark spanning multiple symmetry groups. ReLNs consistently match or outperform strong equivariant and self-supervised baselines while using substantially fewer parameters and compute, improving the accuracy–efficiency trade-off and providing a practical, reusable backbone for learning with broad linear symmetries.

Applications · Robotics

Junhao Shi, Siyin Wang, Xiaopeng Yu, Li Ji, Jingjing Gong, Xipeng Qiu

Vision-Language-Action (VLA) models are bottlenecked by the scarcity of expert demonstrations—expensive triplets of observations, language instructions, and actions. We propose that learning ''how to move'' can be decoupled from learning ''what to do,'' and that the former requires no task labels at all. Our two-stage framework, **Task-Agnostic Pretraining (TAP)** first pre-trains on abundant, cheap *task-agnostic* data (discarded off-task trajectories or autonomous robot play) using an Inverse Dynamics objective that predicts actions from consecutive observations. This self-supervised phase instills physical affordances—grasping, contact dynamics, end-effector control—without human annotation. A lightweight second stage then aligns these physical priors with language instructions using minimal expert data. On the SIMPLER benchmark, our approach matches models trained on 1M+ expert trajectories while using orders of magnitude less labeled data, achieving a 10\% absolute gain over standard behavior cloning. In real-world WidowX experiments, it surpasses internet-scale baselines under visual distribution shifts (e.g., 25\% vs. 0\% under camera perturbations), demonstrating that task-agnostic pretraining yields robust, transferable physical representations for Embodied AI.

Applications · Neuroscience, Cognitive Science

Shunchi Zhang, Jin Lu, Chuanyang Jin, Yichao Zhou, Zhining Zhang, Tianmin Shu

Effective real-world assistance requires AI agents with robust Theory of Mind (ToM): inferring human mental states from their behavior. Despite recent advances, several key challenges remain, including (1) online inference with robust uncertainty updates over multiple hypotheses; (2) efficient reasoning suitable for real-time assistance; and (3) the lack of ground-truth mental state annotations in real-world domains. We address these challenges by introducing *MindZero*, a self-supervised reinforcement learning framework that trains language models to perform efficient and robust online mental reasoning. During training, the model is rewarded for generating mental state hypotheses that maximize the likelihood of observed actions estimated by a planner, similar to model-based ToM reasoning. This method thus eliminates the need for explicit mental state annotations. After training, *MindZero* internalizes model-based reasoning, and performs mental inference in a single forward pass at test time. We evaluate *MindZero* in four challenging mental reasoning and AI assistance domains. *MindZero* matches the robustness of explicit model-based methods while significantly accelerating inference, outperforming state-of-the-art methods by a large margin. These results demonstrate that mental reasoning can be learned as a self-supervised skill, bridging the gap between robustness and efficiency in ToM modeling.