Accurate prediction of the properties of crystalline materials is crucial for targeted discovery, and this prediction is increasingly done with data-driven models. However, for many properties of interest, the number of materials for which a specific property has been determined is much smaller than the number of known materials. To overcome this disparity, we propose a novel self-supervised learning (SSL) strategy for material property prediction. Our approach, crystal denoising self-supervised learning (CDSSL), pretrains predictive models (e.g., graph networks) with a pretext task based on recovering valid material structures when given perturbed versions of these structures. We demonstrate that CDSSL models out-perform models trained without SSL, across material types, properties, and dataset sizes.

This paper introduces the sigma flow model for the prediction of structured labelings of data observed on Riemannian manifolds, including Euclidean image domains as special case. The approach combines the Laplace-Beltrami framework for image denoising and enhancement, introduced by Sochen, Kimmel and Malladi about 25 years ago, and the assignment flow approach introduced and studied by the authors. The sigma flow arises as Riemannian gradient flow of generalized harmonic energies and thus is governed by a nonlinear geometric PDE which determines a harmonic map from a closed Riemannian domain manifold to a statistical manifold, equipped with the Fisher-Rao metric from information geometry. A specific ingredient of the sigma flow is the mutual dependency of the Riemannian metric of the domain manifold on the evolving state. This makes the approach amenable to machine learning in a specific way, by realizing this dependency through a mapping with compact time-variant parametrization that can be learned from data. Proof of concept experiments demonstrate the expressivity of the sigma flow model and prediction performance. Structural similarities to transformer network architectures and networks generated by the geometric integration of sigma flows are pointed out, which highlights the connection to deep learning and, conversely, may stimulate the use of geometric design principles for structured prediction in other areas of scientific machine learning.

Systems with both language comprehension and generation capabilities can benefit from the tight connection between the two. This work studies coupling comprehension and generation with focus on continually learning from interaction with users. We propose techniques to tightly integrate the two capabilities for both learning and inference. We situate our studies in two-player reference games, and deploy various models for thousands of interactions with human users, while learning from interaction feedback signals. We show dramatic improvements in performance over time, with comprehension-generation coupling leading to performance improvements up to 26% in absolute terms and up to 17% higher accuracies compared to a non-coupled system. Our analysis also shows coupling has substantial qualitative impact on the system's language, making it significantly more human-like.

In the era of evolving artificial intelligence, machines are increasingly emulating human-like capabilities, including visual perception and linguistic expression. Image captioning stands at the intersection of these domains, enabling machines to interpret visual content and generate descriptive text. This paper provides a thorough review of image captioning techniques, catering to individuals entering the field of machine learning who seek a comprehensive understanding of available options, from foundational methods to state-of-the-art approaches. Beginning with an exploration of primitive architectures, the review traces the evolution of image captioning models to the latest cutting-edge solutions. By dissecting the components of these architectures, readers gain insights into the underlying mechanisms and can select suitable approaches tailored to specific problem requirements without duplicating efforts. The paper also delves into the application of image captioning in the medical domain, illuminating its significance in various real-world scenarios. Furthermore, the review offers guidance on evaluating the performance of image captioning systems, highlighting key metrics for assessment. By synthesizing theoretical concepts with practical application, this paper equips readers with the knowledge needed to navigate the complex landscape of image captioning and harness its potential for diverse applications in machine learning and beyond.

Intelligent Transportation Systems (ITS) leverage Integrated Sensing and Communications (ISAC) to enhance data exchange between vehicles and infrastructure in the Internet of Vehicles (IoV). This integration inevitably increases computing demands, risking real-time system stability. Vehicle Edge Computing (VEC) addresses this by offloading tasks to Road Side Unit (RSU), ensuring timely services. Our previous work FLSimCo algorithm, which uses local resources for Federated Self-Supervised Learning (SSL), though vehicles often can't complete all iterations task. Our improved algorithm offloads partial task to RSU and optimizes energy consumption by adjusting transmission power, CPU frequency, and task assignment ratios, balancing local and RSU-based training. Meanwhile, setting an offloading threshold further prevents inefficiencies. Simulation results show that the enhanced algorithm reduces energy consumption, improves offloading efficiency and the accuracy of Federated SSL.

Deep neural networks have shown remarkable success at learning task-specific representations of data when provided supervision from massive amounts of labeled training examples. Recent trends, however, have shifted toward taskagnostic, universal representations that may be easily fine-tuned or even have zero-shot capabilities out-of-the-box. Supervised learning, stricto sensu, is too limited a framework for these billion-parameter, data-hungry models, and a question at the heart of modern machine learning is learning from unlabelled, partially labeled, or weakly labeled data. This need has paved the way for the current generation of self-supervised learning (SSL) approaches that circumvent the need for large amounts of strong labels. In SSL, a model is trained on a generic pseudo-task that can be performed on unlabelled data, such as relating the two modalities of an image-caption pair or two augmentations of the same image. Despite several modern foundation models such as DINO (Caron et al., 2021; Oquab et al., 2024) and CLIP (Radford et al., 2021) being trained in this fashion, many aspects of SSL remain baffling. In particular, the training process of self-supervised models often outgrows and "breaks the rules" of the standard empirical risk minimization (ERM) toolkit. ERM combines two well-understood techniques: minibatch sampling and gradient-based optimization using backpropagation. SSL, on the other hand, adds clever, less-understood techniques to the training pipeline.

In this work we considerably improve the state-of-the-art SMT solving on first-order quantified problems by efficient machine learning guidance of quantifier selection. Quantifiers represent a significant challenge for SMT and are technically a source of undecidability. In our approach, we train an efficient machine learning model that informs the solver which quantifiers should be instantiated and which not. Each quantifier may be instantiated multiple times and the set of the active quantifiers changes as the solving progresses. Therefore, we invoke the ML predictor many times, during the whole run of the solver. To make this efficient, we use fast ML models based on gradient boosting decision trees. We integrate our approach into the state-of-the-art cvc5 SMT solver and show a considerable increase of the system's holdout-set performance after training it on a large set of first-order problems collected from the Mizar Mathematical Library.

Object detection is a critical field in computer vision focusing on accurately identifying and locating specific objects in images or videos. Traditional methods for object detection rely on large labeled training datasets for each object category, which can be time-consuming and expensive to collect and annotate. To address this issue, researchers have introduced few-shot object detection (FSOD) approaches that merge few-shot learning and object detection principles. These approaches allow models to quickly adapt to new object categories with only a few annotated samples. While traditional FSOD methods have been studied before, this survey paper comprehensively reviews FSOD research with a specific focus on covering different FSOD settings such as standard FSOD, generalized FSOD, incremental FSOD, open-set FSOD, and domain adaptive FSOD. These approaches play a vital role in reducing the reliance on extensive labeled datasets, particularly as the need for efficient machine learning models continues to rise. This survey paper aims to provide a comprehensive understanding of the above-mentioned few-shot settings and explore the methodologies for each FSOD task. It thoroughly compares state-of-the-art methods across different FSOD settings, analyzing them in detail based on their evaluation protocols. Additionally, it offers insights into their applications, challenges, and potential future directions in the evolving field of object detection with limited data.

Self-supervised learning~(SSL) is essential to obtain foundation models in NLP and CV domains via effectively leveraging knowledge in large-scale unlabeled data. The reason for its success is that a suitable SSL design can help the model to follow the neural scaling law, i.e., the performance consistently improves with increasing model and dataset sizes. However, it remains a mystery whether existing SSL in the graph domain can follow the scaling behavior toward building Graph Foundation Models~(GFMs) with large-scale pre-training. In this study, we examine whether existing graph SSL techniques can follow the neural scaling behavior with the potential to serve as the essential component for GFMs. Our benchmark includes comprehensive SSL technique implementations with analysis conducted on both the conventional SSL setting and many new settings adopted in other domains. Surprisingly, despite the SSL loss continuously decreasing, no existing graph SSL techniques follow the neural scaling behavior on the downstream performance. The model performance only merely fluctuates on different data scales and model scales. Instead of the scales, the key factors influencing the performance are the choices of model architecture and pretext task design. This paper examines existing SSL techniques for the feasibility of Graph SSL techniques in developing GFMs and opens a new direction for graph SSL design with the new evaluation prototype. Our code implementation is available online to ease reproducibility on https://github.com/GraphSSLScaling/GraphSSLScaling.

Overfitting describes a machine learning phenomenon where the model fits too closely to the training data, resulting in poor generalization. While this occurrence is thoroughly documented for many forms of supervised learning, it is not well examined in the context of unsupervised learning. In this work we examine the nature of overfitting in unsupervised contrastive learning. We show that overfitting can indeed occur and the mechanism behind overfitting.