Modern data-driven surrogate models for weather forecasting provide accurate short-term predictions but inaccurate and nonphysical long-term forecasts. This paper investigates online weather prediction using machine learning surrogates supplemented with partial and noisy observations. We empirically demonstrate and theoretically justify that, despite the long-time instability of the surrogates and the sparsity of the observations, filtering estimates can remain accurate in the long-time horizon. As a case study, we integrate FourCastNet, a state-of-the-art weather surrogate model, within a variational data assimilation framework using partial, noisy ERA5 data. Our results show that filtering estimates remain accurate over a year-long assimilation window and provide effective initial conditions for forecasting tasks, including extreme event prediction.
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Flow matching (FM) is a general framework for defining probability paths via Ordinary Differential Equations (ODEs) to transform between noise and data samples. Recent approaches attempt to straighten these flow trajectories to generate high-quality samples with fewer function evaluations, typically through iterative rectification methods or optimal transport solutions. In this paper, we introduce Consistency Flow Matching (Consistency-FM), a novel FM method that explicitly enforces self-consistency in the velocity field. Consistency-FM directly defines straight flows starting from different times to the same endpoint, imposing constraints on their velocity values. Additionally, we propose a multi-segment training approach for Consistency-FM to enhance expressiveness, achieving a better trade-off between sampling quality and speed. Preliminary experiments demonstrate that our Consistency-FM significantly improves training efficiency by converging 4.4x faster than consistency models and 1.7x faster than rectified flow models while achieving better generation quality. Our code is available at: //github.com/YangLing0818/consistency_flow_matching
Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at //github.com/zoom-wang112358/MOLLEO
Weakly-supervised diffusion models (DMs) in anomaly segmentation, leveraging image-level labels, have attracted significant attention for their superior performance compared to unsupervised methods. It eliminates the need for pixel-level labels in training, offering a more cost-effective alternative to supervised methods. However, existing methods are not fully weakly-supervised because they heavily rely on costly pixel-level labels for hyperparameter tuning in inference. To tackle this challenge, we introduce Anomaly Segmentation with Forward Process of Diffusion Models (AnoFPDM), a fully weakly-supervised framework that operates without the need of pixel-level labels. Leveraging the unguided forward process as a reference for the guided forward process, we select hyperparameters such as the noise scale, the threshold for segmentation and the guidance strength. We aggregate anomaly maps from guided forward process, enhancing the signal strength of anomalous regions. Remarkably, our proposed method outperforms recent state-of-the-art weakly-supervised approaches, even without utilizing pixel-level labels.
Jailbreak attacks on large language models (LLMs) involve inducing these models to generate harmful content that violates ethics or laws, posing a significant threat to LLM security. Current jailbreak attacks face two main challenges: low success rates due to defensive measures and high resource requirements for crafting specific prompts. This paper introduces Virtual Context, which leverages special tokens, previously overlooked in LLM security, to improve jailbreak attacks. Virtual Context addresses these challenges by significantly increasing the success rates of existing jailbreak methods and requiring minimal background knowledge about the target model, thus enhancing effectiveness in black-box settings without additional overhead. Comprehensive evaluations show that Virtual Context-assisted jailbreak attacks can improve the success rates of four widely used jailbreak methods by approximately 40% across various LLMs. Additionally, applying Virtual Context to original malicious behaviors still achieves a notable jailbreak effect. In summary, our research highlights the potential of special tokens in jailbreak attacks and recommends including this threat in red-teaming testing to comprehensively enhance LLM security.
Self-supervised features are the cornerstone of modern machine learning systems. They are typically pre-trained on data collections whose construction and curation typically require extensive human effort. This manual process has some limitations similar to those encountered in supervised learning, e.g., the crowd-sourced selection of data is costly and time-consuming, preventing scaling the dataset size. In this work, we consider the problem of automatic curation of high-quality datasets for self-supervised pre-training. We posit that such datasets should be large, diverse and balanced, and propose a clustering-based approach for building ones satisfying all these criteria. Our method involves successive and hierarchical applications of $k$-means on a large and diverse data repository to obtain clusters that distribute uniformly among data concepts, followed by a hierarchical, balanced sampling step from these clusters. Extensive experiments on three different data domains including web-based images, satellite images and text show that features trained on our automatically curated datasets outperform those trained on uncurated data while being on par or better than ones trained on manually curated data. Code is available at //github.com/facebookresearch/ssl-data-curation.
Optimal Transport for Latent Integration with An Application to Heterogeneous Neuronal Activity Data
Detecting dynamic patterns of task-specific responses shared across heterogeneous datasets is an essential and challenging problem in many scientific applications in medical science and neuroscience. In our motivating example of rodent electrophysiological data, identifying the dynamical patterns in neuronal activity associated with ongoing cognitive demands and behavior is key to uncovering the neural mechanisms of memory. One of the greatest challenges in investigating a cross-subject biological process is that the systematic heterogeneity across individuals could significantly undermine the power of existing machine learning methods to identify the underlying biological dynamics. In addition, many technically challenging neurobiological experiments are conducted on only a handful of subjects where rich longitudinal data are available for each subject. The low sample sizes of such experiments could further reduce the power to detect common dynamic patterns among subjects. In this paper, we propose a novel heterogeneous data integration framework based on optimal transport to extract shared patterns in complex biological processes. The key advantages of the proposed method are that it can increase discriminating power in identifying common patterns by reducing heterogeneity unrelated to the signal by aligning the extracted latent spatiotemporal information across subjects. Our approach is effective even with a small number of subjects, and does not require auxiliary matching information for the alignment. In particular, our method can align longitudinal data across heterogeneous subjects in a common latent space to capture the dynamics of shared patterns while utilizing temporal dependency within subjects.
The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.
Traffic forecasting is an important factor for the success of intelligent transportation systems. Deep learning models including convolution neural networks and recurrent neural networks have been applied in traffic forecasting problems to model the spatial and temporal dependencies. In recent years, to model the graph structures in the transportation systems as well as the contextual information, graph neural networks (GNNs) are introduced as new tools and have achieved the state-of-the-art performance in a series of traffic forecasting problems. In this survey, we review the rapidly growing body of recent research using different GNNs, e.g., graph convolutional and graph attention networks, in various traffic forecasting problems, e.g., road traffic flow and speed forecasting, passenger flow forecasting in urban rail transit systems, demand forecasting in ride-hailing platforms, etc. We also present a collection of open data and source resources for each problem, as well as future research directions. To the best of our knowledge, this paper is the first comprehensive survey that explores the application of graph neural networks for traffic forecasting problems. We have also created a public Github repository to update the latest papers, open data and source resources.
The accurate and interpretable prediction of future events in time-series data often requires the capturing of representative patterns (or referred to as states) underpinning the observed data. To this end, most existing studies focus on the representation and recognition of states, but ignore the changing transitional relations among them. In this paper, we present evolutionary state graph, a dynamic graph structure designed to systematically represent the evolving relations (edges) among states (nodes) along time. We conduct analysis on the dynamic graphs constructed from the time-series data and show that changes on the graph structures (e.g., edges connecting certain state nodes) can inform the occurrences of events (i.e., time-series fluctuation). Inspired by this, we propose a novel graph neural network model, Evolutionary State Graph Network (EvoNet), to encode the evolutionary state graph for accurate and interpretable time-series event prediction. Specifically, Evolutionary State Graph Network models both the node-level (state-to-state) and graph-level (segment-to-segment) propagation, and captures the node-graph (state-to-segment) interactions over time. Experimental results based on five real-world datasets show that our approach not only achieves clear improvements compared with 11 baselines, but also provides more insights towards explaining the results of event predictions.
Retrieving object instances among cluttered scenes efficiently requires compact yet comprehensive regional image representations. Intuitively, object semantics can help build the index that focuses on the most relevant regions. However, due to the lack of bounding-box datasets for objects of interest among retrieval benchmarks, most recent work on regional representations has focused on either uniform or class-agnostic region selection. In this paper, we first fill the void by providing a new dataset of landmark bounding boxes, based on the Google Landmarks dataset, that includes $94k$ images with manually curated boxes from $15k$ unique landmarks. Then, we demonstrate how a trained landmark detector, using our new dataset, can be leveraged to index image regions and improve retrieval accuracy while being much more efficient than existing regional methods. In addition, we further introduce a novel regional aggregated selective match kernel (R-ASMK) to effectively combine information from detected regions into an improved holistic image representation. R-ASMK boosts image retrieval accuracy substantially at no additional memory cost, while even outperforming systems that index image regions independently. Our complete image retrieval system improves upon the previous state-of-the-art by significant margins on the Revisited Oxford and Paris datasets. Code and data will be released.
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