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.

Challenges lie in the optimization of the process due to the lack of understanding of key characteristic of textile fabrics - permeability. The difficulty is mainly related to the nature of multiple lengths scales being involved in the flow kinematics across this type of porous media. At microscale, the resin flows between individual fibres, which has a typical length of micrometer; whereas, larger pores of the size of millimeters exist between the fiber bundles that are woven together, which leads to a clear fluid region at this commonly-called mesoscale. If one considers the problem with a unified length scale, at millimeter order of magnitude, the microscale flow needs to be described with Darcy's law, and the mesoscale flow with Stokes equation. Then, the problem becomes a two-domain problem, for which an interfacial behavior between the Darcy region and the Stokes region has to be introduced. Previous studies [1] have shown that a term may be necessary to be added to the Darcy's law to incorporate the effect of such an interface. This leads to the well-known Brinkman equation [2]. The Stokes-Brinkman equation can then be formulated to convert the two-domain problem into a single domain problem, simplifying the solution procedure, see e.g.

Text-to-video (T2V) generation has been recently enabled by transformer-based diffusion models, but current T2V models lack capabilities in adhering to the real-world common knowledge and physical rules, due to their limited understanding of physical realism and deficiency in temporal modeling. Existing solutions are either data-driven or require extra model inputs, but cannot be generalizable to out-of-distribution domains. In this paper, we present PhyT2V, a new data-independent T2V technique that expands the current T2V model's capability of video generation to out-of-distribution domains, by enabling chain-of-thought and step-back reasoning in T2V prompting. Our experiments show that PhyT2V improves existing T2V models' adherence to real-world physical rules by 2.3x, and achieves 35% improvement compared to T2V prompt enhancers. The source codes are available at: https://github.com/pittisl/PhyT2V.