Errors in understanding visual information in images (i.e., visual perception errors) remain a major source of mistakes in Large Vision Language Models (LVLMs). While further analysis is essential, there is a deficiency in datasets for evaluating the visual perception of LVLMs. In this work, we introduce VisOnlyQA, a new dataset designed to directly evaluate the visual perception capabilities of LVLMs on questions about geometric and numerical information in scientific figures. Our dataset enables us to analyze the visual perception of LVLMs for fine-grained visual information, independent of other capabilities such as reasoning. The evaluation set of VisOnlyQA includes 1,200 multiple-choice questions in 12 tasks on four categories of figures. We also provide synthetic training data consisting of 70k instances. Our experiments on VisOnlyQA highlight the following findings: (i) 20 LVLMs we evaluate, including GPT-4o and Gemini 1.5 Pro, work poorly on the visual perception tasks in VisOnlyQA, while human performance is nearly perfect. (ii) Fine-tuning on synthetic training data demonstrates the potential for enhancing the visual perception of LVLMs, but observed improvements are limited to certain tasks and specific models. (iii) Stronger language models improve the visual perception of LVLMs. In summary, our experiments suggest that both training data and model architectures should be improved to enhance the visual perception capabilities of LVLMs. The datasets, code, and model responses are provided at https://github.com/psunlpgroup/VisOnlyQA.

Time series forecasting is a crucial yet challenging task in machine learning, requiring domain-specific knowledge due to its wide-ranging applications. While recent Transformer models have improved forecasting capabilities, they come with high computational costs. Linear-based models have shown better accuracy than Transformers but still fall short of ideal performance. To address these challenges, we introduce the Decomposition State-Space Recurrent Neural Network (DSSRNN), a novel framework designed for both long-term and short-term time series forecasting. DSSRNN uniquely combines decomposition analysis to capture seasonal and trend components with state-space models and physics-based equations. We evaluate DSSRNN's performance on indoor air quality datasets, focusing on CO2 concentration prediction across various forecasting horizons. Results demonstrate that DSSRNN consistently outperforms state-of-the-art models, including transformer-based architectures, in terms of both Mean Squared Error (MSE) and Mean Absolute Error (MAE). For example, at the shortest horizon (T=96) in Office 1, DSSRNN achieved an MSE of 0.378 and an MAE of 0.401, significantly lower than competing models. Additionally, DSSRNN exhibits superior computational efficiency compared to more complex models. While not as lightweight as the DLinear model, DSSRNN achieves a balance between performance and efficiency, with only 0.11G MACs and 437MiB memory usage, and an inference time of 0.58ms for long-term forecasting. This work not only showcases DSSRNN's success but also establishes a new benchmark for physics-informed machine learning in environmental forecasting and potentially other domains.

InvestESG is a novel multi-agent reinforcement learning (MARL) benchmark designed to study the impact of Environmental, Social, and Governance (ESG) disclosure mandates on corporate climate investments. Supported by both PyTorch and JAX implementation, the benchmark models an intertemporal social dilemma where companies balance short-term profit losses from climate mitigation efforts and long-term benefits from reducing climate risk, while ESG-conscious investors attempt to influence corporate behavior through their investment decisions, in a scalable and hardware-accelerated manner. Companies allocate capital across mitigation, greenwashing, and resilience, with varying strategies influencing climate outcomes and investor preferences. Our experiments show that without ESG-conscious investors with sufficient capital, corporate mitigation efforts remain limited under the disclosure mandate. However, when a critical mass of investors prioritizes ESG, corporate cooperation increases, which in turn reduces climate risks and enhances long-term financial stability. Additionally, providing more information about global climate risks encourages companies to invest more in mitigation, even without investor involvement. Our findings align with empirical research using real-world data, highlighting MARL's potential to inform policy by providing insights into large-scale socio-economic challenges through efficient testing of alternative policy and market designs.

Time series analysis is a fundamental data mining task that supervised training methods based on empirical risk minimization have proven their effectiveness on specific tasks and datasets. However, the acquisition of well-annotated data is costly and a large amount of unlabeled series data is under-utilized. Due to distributional shifts across various domains and different patterns of interest across multiple tasks. The problem of cross-domain multi-task migration of time series remains a significant challenge. To address these problems, this paper proposes a novel cross-domain pretraining method based on Wave Quantization (termed as WQ4TS), which can be combined with any advanced time series model and applied to multiple downstream tasks. Specifically, we transfer the time series data from different domains into a common spectral latent space, and enable the model to learn the temporal pattern knowledge of different domains directly from the common space and utilize it for the inference of downstream tasks, thereby mitigating the challenge of heterogeneous cross-domains migration. The establishment of spectral latent space brings at least three benefits, cross-domain migration capability thus adapting to zero- and few-shot scenarios without relying on priori knowledge of the dataset, general compatible cross-domain migration framework without changing the existing model structure, and robust modeling capability thus achieving SOTA results in multiple downstream tasks. To demonstrate the effectiveness of the proposed approach, we conduct extensive experiments including three important tasks: forecasting, imputation, and classification. And three common real-world data scenarios are simulated: full-data, few-shot, and zero-shot. The proposed WQ4TS achieves the best performance on 87.5% of all tasks, and the average improvement of the metrics on all the tasks is up to 34.7%.

As opaque black-box predictive models become more prevalent, the need to develop interpretations for these models is of great interest. The concept of variable importance and Shapley values are interpretability measures that applies to any predictive model and assesses how much a variable or set of variables improves prediction performance. When the number of variables is large, estimating variable importance presents a significant computational challenge because re-training neural networks or other black-box algorithms requires significant additional computation. In this paper, we address this challenge for algorithms using gradient descent and gradient boosting (e.g. neural networks, gradient-boosted decision trees). By using the ideas of early stopping of gradient-based methods in combination with warm-start using the dropout method, we develop a scalable method to estimate variable importance for any algorithm that can be expressed as an iterative kernel update equation. Importantly, we provide theoretical guarantees by using the theory for early stopping of kernel-based methods for neural networks with sufficiently large (but not necessarily infinite) width and gradient-boosting decision trees that use symmetric trees as a weaker learner. We also demonstrate the efficacy of our methods through simulations and a real data example which illustrates the computational benefit of early stopping rather than fully re-training the model as well as the increased accuracy of our approach.

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In the field of Maritime Autonomous Surface Ships (MASS), the accurate modeling of ship maneuvering motion for harbor maneuvers is a crucial technology. Non-parametric system identification (SI) methods, which do not require prior knowledge of the target ship, have the potential to produce accurate maneuvering models using observed data. However, the modeling accuracy significantly depends on the distribution of the available data. To address these issues, we propose a probabilistic prediction method of maneuvering motion that incorporates ensemble learning into a non-parametric SI using feedforward neural networks. This approach captures the epistemic uncertainty caused by insufficient or unevenly distributed data. In this paper, we show the prediction accuracy and uncertainty prediction results for various unknown scenarios, including port navigation, zigzag, turning, and random control maneuvers, assuming that only port navigation data is available. Furthermore, this paper demonstrates the utility of the proposed method as a maneuvering simulator for assessing heading-keeping PD control. As a result, it was confirmed that the proposed method can achieve high accuracy if training data with similar state distributions is provided, and that it can also predict high uncertainty for states that deviate from the training data distribution. In the performance evaluation of PD control, it was confirmed that considering worst-case scenarios reduces the possibility of overestimating performance compared to the true system. Finally, we show the results of applying the proposed method to full-scale ship data, demonstrating its applicability to full-scale ships.

Constructing datasets representative of the target domain is essential for training effective machine learning models. Active learning (AL) is a promising method that iteratively extends training data to enhance model performance while minimizing data acquisition costs. However, current AL workflows often require human intervention and lack parallelism, leading to inefficiencies and underutilization of modern computational resources. In this work, we introduce PAL, an automated, modular, and parallel active learning library that integrates AL tasks and manages their execution and communication on shared- and distributed-memory systems using the Message Passing Interface (MPI). PAL provides users with the flexibility to design and customize all components of their active learning scenarios, including machine learning models with uncertainty estimation, oracles for ground truth labeling, and strategies for exploring the target space. We demonstrate that PAL significantly reduces computational overhead and improves scalability, achieving substantial speed-ups through asynchronous parallelization on CPU and GPU hardware. Applications of PAL to several real-world scenarios - including ground-state reactions in biomolecular systems, excited-state dynamics of molecules, simulations of inorganic clusters, and thermo-fluid dynamics - illustrate its effectiveness in accelerating the development of machine learning models. Our results show that PAL enables efficient utilization of high-performance computing resources in active learning workflows, fostering advancements in scientific research and engineering applications.

Full waveform inversion (FWI) is able to construct high-resolution subsurface models by iteratively minimizing discrepancies between observed and simulated seismic data. However, its implementation can be rather involved for complex wave equations, objective functions, or regularization. Recently, automatic differentiation (AD) has proven to be effective in simplifying solutions of various inverse problems, including FWI. In this study, we present an open-source AD-based FWI framework (ADFWI), which is designed to simplify the design, development, and evaluation of novel approaches in FWI with flexibility. The AD-based framework not only includes forword modeling and associated gradient computations for wave equations in various types of media from isotropic acoustic to vertically or horizontally transverse isotropic elastic, but also incorporates a suite of objective functions, regularization techniques, and optimization algorithms. By leveraging state-of-the-art AD, objective functions such as soft dynamic time warping and Wasserstein distance, which are difficult to apply in traditional FWI are also easily integrated into ADFWI. In addition, ADFWI is integrated with deep learning for implicit model reparameterization via neural networks, which not only introduces learned regularization but also allows rapid estimation of uncertainty through dropout. To manage high memory demands in large-scale inversion associated with AD, the proposed framework adopts strategies such as mini-batch and checkpointing. Through comprehensive evaluations, we demonstrate the novelty, practicality and robustness of ADFWI, which can be used to address challenges in FWI and as a workbench for prompt experiments and the development of new inversion strategies.

Machine learning based surrogate models offer researchers powerful tools for accelerating simulation-based workflows. However, as standard datasets in this space often cover small classes of physical behavior, it can be difficult to evaluate the efficacy of new approaches. To address this gap, we introduce the Well: a large-scale collection of datasets containing numerical simulations of a wide variety of spatiotemporal physical systems. The Well draws from domain experts and numerical software developers to provide 15TB of data across 16 datasets covering diverse domains such as biological systems, fluid dynamics, acoustic scattering, as well as magneto-hydrodynamic simulations of extra-galactic fluids or supernova explosions. These datasets can be used individually or as part of a broader benchmark suite. To facilitate usage of the Well, we provide a unified PyTorch interface for training and evaluating models. We demonstrate the function of this library by introducing example baselines that highlight the new challenges posed by the complex dynamics of the Well.