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Physics-informed neural networks (PINNs) provide a framework to build surrogate models for dynamical systems governed by differential equations. During the learning process, PINNs incorporate a physics-based regularization term within the loss function to enhance generalization performance. Since simulating dynamics controlled by partial differential equations (PDEs) can be computationally expensive, PINNs have gained popularity in learning parametric surrogates for fluid flow problems governed by Navier-Stokes equations. In this work, we introduce RANS-PINN, a modified PINN framework, to predict flow fields (i.e., velocity and pressure) in high Reynolds number turbulent flow regimes. To account for the additional complexity introduced by turbulence, RANS-PINN employs a 2-equation eddy viscosity model based on a Reynolds-averaged Navier-Stokes (RANS) formulation. Furthermore, we adopt a novel training approach that ensures effective initialization and balance among the various components of the loss function. The effectiveness of the RANS-PINN framework is then demonstrated using a parametric PINN.

Latest methods for visual counterfactual explanations (VCE) harness the power of deep generative models to synthesize new examples of high-dimensional images of impressive quality. However, it is currently difficult to compare the performance of these VCE methods as the evaluation procedures largely vary and often boil down to visual inspection of individual examples and small scale user studies. In this work, we propose a framework for systematic, quantitative evaluation of the VCE methods and a minimal set of metrics to be used. We use this framework to explore the effects of certain crucial design choices in the latest diffusion-based generative models for VCEs of natural image classification (ImageNet). We conduct a battery of ablation-like experiments, generating thousands of VCEs for a suite of classifiers of various complexity, accuracy and robustness. Our findings suggest multiple directions for future advancements and improvements of VCE methods. By sharing our methodology and our approach to tackle the computational challenges of such a study on a limited hardware setup (including the complete code base), we offer a valuable guidance for researchers in the field fostering consistency and transparency in the assessment of counterfactual explanations.

Recent research in language-guided visual navigation has demonstrated a significant demand for the diversity of traversable environments and the quantity of supervision for training generalizable agents. To tackle the common data scarcity issue in existing vision-and-language navigation datasets, we propose an effective paradigm for generating large-scale data for learning, which applies 1200+ photo-realistic environments from HM3D and Gibson datasets and synthesizes 4.9 million instruction trajectory pairs using fully-accessible resources on the web. Importantly, we investigate the influence of each component in this paradigm on the agent's performance and study how to adequately apply the augmented data to pre-train and fine-tune an agent. Thanks to our large-scale dataset, the performance of an existing agent can be pushed up (+11% absolute with regard to previous SoTA) to a significantly new best of 80% single-run success rate on the R2R test split by simple imitation learning. The long-lasting generalization gap between navigating in seen and unseen environments is also reduced to less than 1% (versus 8% in the previous best method). Moreover, our paradigm also facilitates different models to achieve new state-of-the-art navigation results on CVDN, REVERIE, and R2R in continuous environments.

Our work studies the fair allocation of indivisible items to a set of agents, and falls within the scope of establishing improved approximation guarantees. It is well known by now that the classic solution concepts in fair division, such as envy-freeness and proportionality, fail to exist in the presence of indivisible items. Unfortunately, the lack of existence remains unresolved even for some relaxations of envy-freeness, and most notably for the notion of EFX, which has attracted significant attention in the relevant literature. This in turn has motivated the quest for approximation algorithms, resulting in the currently best known $(\phi-1)$-approximation guarantee by Amanatidis et al (2020), where $\phi$ equals the golden ratio. So far, it has been notoriously hard to obtain any further advancements beyond this factor. Our main contribution is that we achieve better approximations, for certain special cases, where the agents agree on their perception of some items in terms of their worth. In particular, we first provide an algorithm with a $2/3$-approximation, when the agents agree on what are the top $n$ items (but not necessarily on their exact ranking), with $n$ being the number of agents. To do so, we also study a general framework that can be of independent interest for obtaining further guarantees.

Internet of Things (IoT) systems require highly scalable infrastructure to adaptively provide services to meet various performance requirements. Combining Software-Defined Networking (SDN) with Mobile Edge Cloud (MEC) technology brings more flexibility for IoT systems. We present a four-tier task processing architecture for MEC and vehicular networks, which includes processing tasks locally within a vehicle, on neighboring vehicles, on an edge cloud, and on a remote cloud. The flexible network connection is controlled by SDN. We propose a CPU resource allocation algorithm, called Partial Idle Resource Strategy (PIRS) with Vehicle to Vehicle (V2V) communications, based on Asymmetric Nash Bargaining Solution (ANBS) in Game Theory. PIRS encourages vehicles in the same location to cooperate by sharing part of their spare CPU resources. In our simulations, we adopt four applications running on the vehicles to generate workload. We compare the proposed algorithm with Non-Cooperation Strategy (NCS) and All Idle Resource Strategy (AIRS). In NCS, the vehicles execute tasks generated by the applications in their own On-Board Units (OBU), while in AIRS vehicles provide all their CPU resources to help other vehicles offloading requests. Our simulation results show that our PIRS strategy can execute more tasks on the V2V layer and lead to fewer number of task (and their length) to be offloaded to the cloud, reaching up to 28% improvement compared to NCS and up to 10% improvement compared to AIRS.

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applications, in which various molecular representations with different symmetry properties and levels of abstraction exist. This review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction, and quantum chemistry. Emphasis is placed on the relevance of the learned molecular features and their complementarity to well-established molecular descriptors. This review provides an overview of current challenges and opportunities, and presents a forecast of the future of GDL for molecular sciences.

Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph representation. However, there is an inherent gap between self-supervised tasks and downstream tasks in terms of optimization objective and training data. Conventional pre-training methods may be not effective enough on knowledge transfer since they do not make any adaptation for downstream tasks. To solve such problems, we propose a new transfer learning paradigm on GNNs which could effectively leverage self-supervised tasks as auxiliary tasks to help the target task. Our methods would adaptively select and combine different auxiliary tasks with the target task in the fine-tuning stage. We design an adaptive auxiliary loss weighting model to learn the weights of auxiliary tasks by quantifying the consistency between auxiliary tasks and the target task. In addition, we learn the weighting model through meta-learning. Our methods can be applied to various transfer learning approaches, it performs well not only in multi-task learning but also in pre-training and fine-tuning. Comprehensive experiments on multiple downstream tasks demonstrate that the proposed methods can effectively combine auxiliary tasks with the target task and significantly improve the performance compared to state-of-the-art methods.

Recent advances in maximizing mutual information (MI) between the source and target have demonstrated its effectiveness in text generation. However, previous works paid little attention to modeling the backward network of MI (i.e., dependency from the target to the source), which is crucial to the tightness of the variational information maximization lower bound. In this paper, we propose Adversarial Mutual Information (AMI): a text generation framework which is formed as a novel saddle point (min-max) optimization aiming to identify joint interactions between the source and target. Within this framework, the forward and backward networks are able to iteratively promote or demote each other's generated instances by comparing the real and synthetic data distributions. We also develop a latent noise sampling strategy that leverages random variations at the high-level semantic space to enhance the long term dependency in the generation process. Extensive experiments based on different text generation tasks demonstrate that the proposed AMI framework can significantly outperform several strong baselines, and we also show that AMI has potential to lead to a tighter lower bound of maximum mutual information for the variational information maximization problem.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

The dominant sequence transduction models are based on complex recurrent or convolutional neural networks in an encoder-decoder configuration. The best performing models also connect the encoder and decoder through an attention mechanism. We propose a new simple network architecture, the Transformer, based solely on attention mechanisms, dispensing with recurrence and convolutions entirely. Experiments on two machine translation tasks show these models to be superior in quality while being more parallelizable and requiring significantly less time to train. Our model achieves 28.4 BLEU on the WMT 2014 English-to-German translation task, improving over the existing best results, including ensembles by over 2 BLEU. On the WMT 2014 English-to-French translation task, our model establishes a new single-model state-of-the-art BLEU score of 41.8 after training for 3.5 days on eight GPUs, a small fraction of the training costs of the best models from the literature. We show that the Transformer generalizes well to other tasks by applying it successfully to English constituency parsing both with large and limited training data.