相关论文: Teaching Molecular Dynamics to a Non-Autoregressiv…

Modeling dynamical systems is crucial across the science and engineering fields for accurate prediction, control, and decision-making. Recently, machine learning (ML) approaches, particularly neural ordinary differential equations (NODEs),…

Accurately modeling robot dynamics is crucial to safe and efficient motion control. In this paper, we develop and apply an iterative learning semi-parametric model, with a neural network, to the task of autonomous racing with a Model…

Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we…

Modal methods are a long-standing approach to physical modelling synthesis. Extensions to nonlinear problems are possible, leading to coupled nonlinear systems of ordinary differential equations. Recent work in scalar auxiliary variable…

This article presents a general framework for recovering missing dynamical systems using available data and machine learning techniques. The proposed framework reformulates the prediction problem as a supervised learning problem to…

Autoregressive models are a class of generative model that probabilistically predict the next output of a sequence based on previous inputs. The autoregressive sequence is by definition one-dimensional (1D), which is natural for language…

We propose a novel framework for enhancing robotic adaptability and learning efficiency, which integrates unsupervised trajectory segmentation with adaptive probabilistic movement primitives (ProMPs). By employing a cutting-edge deep…

The aerodynamic optimization process of cars requires multiple iterations between aerodynamicists and stylists. Response Surface Modeling and Reduced-Order Modeling are commonly used to eliminate the overhead due to Computational Fluid…

Machine learning-based forecasting models are commonly used in Intelligent Transportation Systems (ITS) to predict traffic patterns and provide city-wide services. However, most of the existing models are susceptible to adversarial attacks,…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

Existing trajectory prediction methods exhibit significant performance degradation under distribution shifts during test time. Although test-time training techniques have been explored to enable adaptation, current approaches rely on an…

Trajectory prediction is crucial to advance autonomous driving, improving safety, and efficiency. Although end-to-end models based on deep learning have great potential, they often do not consider vehicle dynamic limitations, leading to…

Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have been focused on reducing the…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, especially for machine learning potentials. Differentiable…

Nonlocal models, including peridynamics, often use integral operators that embed lengthscales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given…

Autoregressive models (ARMs) have become the workhorse for sequence generation tasks, since many problems can be modeled as next-token prediction. While there appears to be a natural ordering for text (i.e., left-to-right), for many data…

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…

The presented work demonstrates the training of recurrent neural networks (RNNs) from distributions of atom coordinates in solid state structures that were obtained using ab initio molecular dynamics (AIMD) simulations. AIMD simulations on…

Model-based control requires an accurate model of the system dynamics for precisely and safely controlling the robot in complex and dynamic environments. Moreover, in the presence of variations in the operating conditions, the model should…