Parallelizing non-linear sequential models over the sequence length

Sequential models, such as Recurrent Neural Networks and Neural Ordinary Differential Equations, have long suffered from slow training due to their inherent sequential nature. For many years this bottleneck has persisted, as many thought sequential models could not be parallelized. We challenge this long-held belief with our parallel algorithm that accelerates GPU evaluation of sequential models by up to 3 orders of magnitude faster without compromising output accuracy. The algorithm does not need any special structure in the sequential models' architecture, making it applicable to a wide range of architectures. Using our method, training sequential models can be more than 10 times faster than the common sequential method without any meaningful difference in the training results. Leveraging this accelerated training, we discovered the efficacy of the Gated Recurrent Unit in a long time series classification problem with 17k time samples. By overcoming the training bottleneck, our work serves as the first step to unlock the potential of non-linear sequential models for long sequence problems.

Kinematics-aware Trajectory Generation and Prediction with Latent Stochastic Differential Modeling

Trajectory generation and trajectory prediction are two critical tasks for autonomous vehicles, which generate various trajectories during development and predict the trajectories of surrounding vehicles during operation, respectively. However, despite significant advances in improving their performance, it remains a challenging problem to ensure that the generated/predicted trajectories are realistic, explainable, and physically feasible. Existing model-based methods provide explainable results, but are constrained by predefined model structures, limiting their capabilities to address complex scenarios. Conversely, existing deep learning-based methods have shown great promise in learning various traffic scenarios and improving overall performance, but they often act as opaque black boxes and lack explainability. In this work, we integrate kinematic knowledge with neural stochastic differential equations (SDE) and develop a variational autoencoder based on a novel latent kinematics-aware SDE (LK-SDE) to generate vehicle motions. Our approach combines the advantages of both model-based and deep learning-based techniques. Experimental results demonstrate that our method significantly outperforms baseline approaches in producing realistic, physically-feasible, and precisely-controllable vehicle trajectories, benefiting both generation and prediction tasks.

Cramer-Rao Bound Optimization for Active RIS-Empowered ISAC Systems

Integrated sensing and communication (ISAC), which simultaneously performs sensing and communication functions using the same frequency band and hardware platform, has emerged as a promising technology for future wireless systems. However, the weak echo signal received by the low-sensitivity ISAC receiver severely limits the sensing performance. Active reconfigurable intelligent surface (RIS) has become a prospective solution by situationally manipulating the wireless propagations and amplifying the signals. In this paper, we investigate the deployment of active RIS-empowered ISAC systems to enhance radar echo signal quality as well as communication performance. In particular, we focus on the joint design of the base station (BS) transmit precoding and the active RIS reflection beamforming to optimize the parameter estimation performance in terms of Cramer-Rao bound (CRB) subject to the service users' signal-to-interference-plus-noise ratio (SINR) requirements. An efficient algorithm based on block coordinate descent (BCD), semidefinite relaxation (SDR), and majorization-minimization (MM) is proposed to solve the formulated challenging non-convex problem. Finally, simulation results validate the effectiveness of the developed algorithm and the potential of employing active RIS in ISAC systems to enhance direct-of-arrival (DoA) estimation performance.

PolyGET: Accelerating Polymer Simulations by Accurate and Generalizable Forcefield with Equivariant Transformer

Polymer simulation with both accuracy and efficiency is a challenging task. Machine learning (ML) forcefields have been developed to achieve both the accuracy of ab initio methods and the efficiency of empirical force fields. However, existing ML force fields are usually limited to single-molecule settings, and their simulations are not robust enough. In this paper, we present PolyGET, a new framework for Polymer Forcefields with Generalizable Equivariant Transformers. PolyGET is designed to capture complex quantum interactions between atoms and generalize across various polymer families, using a deep learning model called Equivariant Transformers. We propose a new training paradigm that focuses exclusively on optimizing forces, which is different from existing methods that jointly optimize forces and energy. This simple force-centric objective function avoids competing objectives between energy and forces, thereby allowing for learning a unified forcefield ML model over different polymer families. We evaluated PolyGET on a large-scale dataset of 24 distinct polymer types and demonstrated state-of-the-art performance in force accuracy and robust MD simulations. Furthermore, PolyGET can simulate large polymers with high fidelity to the reference ab initio DFT method while being able to generalize to unseen polymers.

Effect of Attention and Self-Supervised Speech Embeddings on Non-Semantic Speech Tasks

Human emotion understanding is pivotal in making conversational technology mainstream. We view speech emotion understanding as a perception task which is a more realistic setting. With varying contexts (languages, demographics, etc.) different share of people perceive the same speech segment as a non-unanimous emotion. As part of the ACM Multimedia 2023 Computational Paralinguistics ChallengE (ComParE) in the EMotion Share track, we leverage their rich dataset of multilingual speakers and multi-label regression target of 'emotion share' or perception of that emotion. We demonstrate that the training scheme of different foundation models dictates their effectiveness for tasks beyond speech recognition, especially for non-semantic speech tasks like emotion understanding. This is a very complex task due to multilingual speakers, variability in the target labels, and inherent imbalance in the regression dataset. Our results show that HuBERT-Large with a self-attention-based light-weight sequence model provides 4.6% improvement over the reported baseline.

May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations

Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is challenging to extend these methods to off-equilibrium data because their training objective relies on assumptions of conformations being the local energy minima. We address this gap by proposing a force-centric pretraining model for 3D molecular conformations covering both equilibrium and off-equilibrium data. For off-equilibrium data, our model learns directly from their atomic forces. For equilibrium data, we introduce zero-force regularization and forced-based denoising techniques to approximate near-equilibrium forces. We obtain a unified pre-trained model for 3D molecular representation with over 15 million diverse conformations. Experiments show that, with our pre-training objective, we increase forces accuracy by around 3 times compared to the un-pre-trained Equivariant Transformer model. By incorporating regularizations on equilibrium data, we solved the problem of unstable MD simulations in vanilla Equivariant Transformers, achieving state-of-the-art simulation performance with 2.45 times faster inference time than NequIP. As a powerful molecular encoder, our pre-trained model achieves on-par performance with state-of-the-art property prediction tasks.

Safety-Assured Speculative Planning with Adaptive Prediction

Recently significant progress has been made in vehicle prediction and planning algorithms for autonomous driving. However, it remains quite challenging for an autonomous vehicle to plan its trajectory in complex scenarios when it is difficult to accurately predict its surrounding vehicles' behaviors and trajectories. In this work, to maximize performance while ensuring safety, we propose a novel speculative planning framework based on a prediction-planning interface that quantifies both the behavior-level and trajectory-level uncertainties of surrounding vehicles. Our framework leverages recent prediction algorithms that can provide one or more possible behaviors and trajectories of the surrounding vehicles with probability estimation. It adapts those predictions based on the latest system states and traffic environment, and conducts planning to maximize the expected reward of the ego vehicle by considering the probabilistic predictions of all scenarios and ensure system safety by ruling out actions that may be unsafe in worst case. We demonstrate the effectiveness of our approach in improving system performance and ensuring system safety over other baseline methods, via extensive simulations in SUMO on a challenging multi-lane highway lane-changing case study.

Explaining and Adapting Graph Conditional Shift

Graph Neural Networks (GNNs) have shown remarkable performance on graph-structured data. However, recent empirical studies suggest that GNNs are very susceptible to distribution shift. There is still significant ambiguity about why graph-based models seem more vulnerable to these shifts. In this work we provide a thorough theoretical analysis on it by quantifying the magnitude of conditional shift between the input features and the output label. Our findings show that both graph heterophily and model architecture exacerbate conditional shifts, leading to performance degradation. To address this, we propose an approach that involves estimating and minimizing the conditional shift for unsupervised domain adaptation on graphs. In our controlled synthetic experiments, our algorithm demonstrates robustness towards distribution shift, resulting in up to 10% absolute ROC AUC improvement versus the second-best algorithm. Furthermore, comprehensive experiments on both node classification and graph classification show its robust performance under various distribution shifts.

Collaborative Multi-Agent Video Fast-Forwarding

Multi-agent applications have recently gained significant popularity. In many computer vision tasks, a network of agents, such as a team of robots with cameras, could work collaboratively to perceive the environment for efficient and accurate situation awareness. However, these agents often have limited computation, communication, and storage resources. Thus, reducing resource consumption while still providing an accurate perception of the environment becomes an important goal when deploying multi-agent systems. To achieve this goal, we identify and leverage the overlap among different camera views in multi-agent systems for reducing the processing, transmission and storage of redundant/unimportant video frames. Specifically, we have developed two collaborative multi-agent video fast-forwarding frameworks in distributed and centralized settings, respectively. In these frameworks, each individual agent can selectively process or skip video frames at adjustable paces based on multiple strategies via reinforcement learning. Multiple agents then collaboratively sense the environment via either 1) a consensus-based distributed framework called DMVF that periodically updates the fast-forwarding strategies of agents by establishing communication and consensus among connected neighbors, or 2) a centralized framework called MFFNet that utilizes a central controller to decide the fast-forwarding strategies for agents based on collected data. We demonstrate the efficacy and efficiency of our proposed frameworks on a real-world surveillance video dataset VideoWeb and a new simulated driving dataset CarlaSim, through extensive simulations and deployment on an embedded platform with TCP communication. We show that compared with other approaches in the literature, our frameworks achieve better coverage of important frames, while significantly reducing the number of frames processed at each agent.