Efficient sampling of the Boltzmann distribution of molecular systems is a long-standing challenge. Recently, instead of generating long molecular dynamics simulations, generative machine learning methods such as normalizing flows have been used to learn the Boltzmann distribution directly, without samples. However, this approach is susceptible to mode collapse and thus often does not explore the full configurational space. In this work, we address this challenge by separating the problem into two levels, the fine-grained and coarse-grained degrees of freedom. A normalizing flow conditioned on the coarse-grained space yields a probabilistic connection between the two levels. To explore the configurational space, we employ coarse-grained simulations with active learning which allows us to update the flow and make all-atom potential energy evaluations only when necessary. Using alanine dipeptide as an example, we show that our methods obtain a speedup to molecular dynamics simulations of approximately 15.9 to 216.2 compared to the speedup of 4.5 of the current state-of-the-art machine learning approach.
相關內容
Central to the digital transformation of the process industry are Digital Twins (DTs), virtual replicas of physical manufacturing systems that combine sensor data with sophisticated data-based or physics-based models, or a combination thereof, to tackle a variety of industrial-relevant tasks like process monitoring, predictive control or decision support. The backbone of a DT, i.e. the concrete modelling methodologies and architectural frameworks supporting these models, are complex, diverse and evolve fast, necessitating a thorough understanding of the latest state-of-the-art methods and trends to stay on top of a highly competitive market. From a research perspective, despite the high research interest in reviewing various aspects of DTs, structured literature reports specifically focusing on unravelling the utilized learning paradigms (e.g. self-supervised learning) for DT-creation in the process industry are a novel contribution in this field. This study aims to address these gaps by (1) systematically analyzing the modelling methodologies (e.g. Convolutional Neural Network, Encoder-Decoder, Hidden Markov Model) and paradigms (e.g. data-driven, physics-based, hybrid) used for DT-creation; (2) assessing the utilized learning strategies (e.g. supervised, unsupervised, self-supervised); (3) analyzing the type of modelling task (e.g. regression, classification, clustering); and (4) identifying the challenges and research gaps, as well as, discuss potential resolutions provided.
Cardiac cine magnetic resonance imaging (MRI) is one of the important means to assess cardiac functions and vascular abnormalities. Mitigating artifacts arising during image reconstruction and accelerating cardiac cine MRI acquisition to obtain high-quality images is important. A novel end-to-end deep learning network is developed to improve cardiac cine MRI reconstruction. First, a U-Net is adopted to obtain the initial reconstructed images in k-space. Further to remove the motion artifacts, the motion-guided deformable alignment (MGDA) module with second-order bidirectional propagation is introduced to align the adjacent cine MRI frames by maximizing spatial-temporal information to alleviate motion artifacts. Finally, the multi-resolution fusion (MRF) module is designed to correct the blur and artifacts generated from alignment operation and obtain the last high-quality reconstructed cardiac images. At an 8$\times$ acceleration rate, the numerical measurements on the ACDC dataset are structural similarity index (SSIM) of 78.40%$\pm$.57%, peak signal-to-noise ratio (PSNR) of 30.46$\pm$1.22dB, and normalized mean squared error (NMSE) of 0.0468$\pm$0.0075. On the ACMRI dataset, the results are SSIM of 87.65%$\pm$4.20%, PSNR of 30.04$\pm$1.18dB, and NMSE of 0.0473$\pm$0.0072. The proposed method exhibits high-quality results with richer details and fewer artifacts for cardiac cine MRI reconstruction on different accelerations.
This study presents a comprehensive approach for optimizing the acquisition, utilization, and maintenance of ABLVR vascular robots in healthcare settings. Medical robotics, particularly in vascular treatments, necessitates precise resource allocation and optimization due to the complex nature of robot and operator maintenance. Traditional heuristic methods, though intuitive, often fail to achieve global optimization. To address these challenges, this research introduces a novel strategy, combining mathematical modeling, a hybrid genetic algorithm, and ARIMA time series forecasting. Considering the dynamic healthcare environment, our approach includes a robust resource allocation model for robotic vessels and operators. We incorporate the unique requirements of the adaptive learning process for operators and the maintenance needs of robotic components. The hybrid genetic algorithm, integrating simulated annealing and greedy approaches, efficiently solves the optimization problem. Additionally, ARIMA time series forecasting predicts the demand for vascular robots, further enhancing the adaptability of our strategy. Experimental results demonstrate the superiority of our approach in terms of optimization, transparency, and convergence speed from other state-of-the-art methods.
The performance of image super-resolution relies heavily on the accuracy of degradation information, especially under blind settings. Due to absence of true degradation models in real-world scenarios, previous methods learn distinct representations by distinguishing different degradations in a batch. However, the most significant degradation differences may provide shortcuts for the learning of representations such that subtle difference may be discarded. In this paper, we propose an alternative to learn degradation representations through reproducing degraded low-resolution (LR) images. By guiding the degrader to reconstruct input LR images, full degradation information can be encoded into the representations. In addition, we develop an energy distance loss to facilitate the learning of the degradation representations by introducing a bounded constraint. Experiments show that our representations can extract accurate and highly robust degradation information. Moreover, evaluations on both synthetic and real images demonstrate that our ReDSR achieves state-of-the-art performance for the blind SR tasks.
In recent years, the integration of large language models (LLMs) has revolutionized the field of robotics, enabling robots to communicate, understand, and reason with human-like proficiency. This paper explores the multifaceted impact of LLMs on robotics, addressing key challenges and opportunities for leveraging these models across various domains. By categorizing and analyzing LLM applications within core robotics elements -- communication, perception, planning, and control -- we aim to provide actionable insights for researchers seeking to integrate LLMs into their robotic systems. Our investigation focuses on LLMs developed post-GPT-3.5, primarily in text-based modalities while also considering multimodal approaches for perception and control. We offer comprehensive guidelines and examples for prompt engineering, facilitating beginners' access to LLM-based robotics solutions. Through tutorial-level examples and structured prompt construction, we illustrate how LLM-guided enhancements can be seamlessly integrated into robotics applications. This survey serves as a roadmap for researchers navigating the evolving landscape of LLM-driven robotics, offering a comprehensive overview and practical guidance for harnessing the power of language models in robotics development.
Recently, capacitive micromachined ultrasound transducers (CMUTs) with long rectangular membranes have demonstrated performance advantages over conventional piezoelectric transducers; however, modeling these CMUT geometries has been limited to computationally burdensome numerical methods. Improved fast modeling methods such as equivalent circuit models could help achieve designs with even better performance. The primary obstacle in developing such methods is the lack of tractable methods for computing the radiation impedance of clamped rectangular radiators. This paper presents a method which approximates the velocity profile using a polynomial shape model to rapidly and accurately estimate radiation impedance. The validity of the approximate velocity profile and corresponding radiation impedance calculation was assessed using finite element simulations for a variety of membrane aspect ratios and bias voltages. Our method was evaluated for rectangular radiators with width:length ratios from 1:1 up to 1:25. At all aspect ratios, the radiation resistance was closely modeled. However, when calculating the radiation reactance, our initial approach was only accurate for low aspect ratios. This motivated us to consider an alternative shape model for high aspect ratios, which was more accurate when compared with FEM. To facilitate development of future rectangular CMUTs, we provide a MATLAB script which quickly calculates radiation impedance using both methods.
The recent success of large language models (LLMs) trained on static, pre-collected, general datasets has sparked numerous research directions and applications. One such direction addresses the non-trivial challenge of integrating pre-trained LLMs into dynamic data distributions, task structures, and user preferences. Pre-trained LLMs, when tailored for specific needs, often experience significant performance degradation in previous knowledge domains -- a phenomenon known as "catastrophic forgetting". While extensively studied in the continual learning (CL) community, it presents new manifestations in the realm of LLMs. In this survey, we provide a comprehensive overview of the current research progress on LLMs within the context of CL. This survey is structured into four main sections: we first describe an overview of continually learning LLMs, consisting of two directions of continuity: vertical continuity (or vertical continual learning), i.e., continual adaptation from general to specific capabilities, and horizontal continuity (or horizontal continual learning), i.e., continual adaptation across time and domains (Section 3). We then summarize three stages of learning LLMs in the context of modern CL: Continual Pre-Training (CPT), Domain-Adaptive Pre-training (DAP), and Continual Fine-Tuning (CFT) (Section 4). Then we provide an overview of evaluation protocols for continual learning with LLMs, along with the current available data sources (Section 5). Finally, we discuss intriguing questions pertaining to continual learning for LLMs (Section 6). The full list of papers examined in this survey is available at //github.com/Wang-ML-Lab/llm-continual-learning-survey.
Retrieval-Augmented Generation (RAG) merges retrieval methods with deep learning advancements to address the static limitations of large language models (LLMs) by enabling the dynamic integration of up-to-date external information. This methodology, focusing primarily on the text domain, provides a cost-effective solution to the generation of plausible but incorrect responses by LLMs, thereby enhancing the accuracy and reliability of their outputs through the use of real-world data. As RAG grows in complexity and incorporates multiple concepts that can influence its performance, this paper organizes the RAG paradigm into four categories: pre-retrieval, retrieval, post-retrieval, and generation, offering a detailed perspective from the retrieval viewpoint. It outlines RAG's evolution and discusses the field's progression through the analysis of significant studies. Additionally, the paper introduces evaluation methods for RAG, addressing the challenges faced and proposing future research directions. By offering an organized framework and categorization, the study aims to consolidate existing research on RAG, clarify its technological underpinnings, and highlight its potential to broaden the adaptability and applications of LLMs.
Understanding causality helps to structure interventions to achieve specific goals and enables predictions under interventions. With the growing importance of learning causal relationships, causal discovery tasks have transitioned from using traditional methods to infer potential causal structures from observational data to the field of pattern recognition involved in deep learning. The rapid accumulation of massive data promotes the emergence of causal search methods with brilliant scalability. Existing summaries of causal discovery methods mainly focus on traditional methods based on constraints, scores and FCMs, there is a lack of perfect sorting and elaboration for deep learning-based methods, also lacking some considers and exploration of causal discovery methods from the perspective of variable paradigms. Therefore, we divide the possible causal discovery tasks into three types according to the variable paradigm and give the definitions of the three tasks respectively, define and instantiate the relevant datasets for each task and the final causal model constructed at the same time, then reviews the main existing causal discovery methods for different tasks. Finally, we propose some roadmaps from different perspectives for the current research gaps in the field of causal discovery and point out future research directions.
Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.
小貼士
登錄享
注冊地址： 北京市海淀區羊坊店路18號2幢3層301-191