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This paper presents a unified framework that integrates modeling, optimization, and sensorless control of an all-electric heavy-duty robotic manipulator (HDRM) driven by electromechanical linear actuators (EMLAs). An EMLA model is…

The Gaussian Process Latent Variable Model (GP-LVM) is a non-linear probabilistic method of embedding a high dimensional dataset in terms low dimensional `latent' variables. In this paper we illustrate that maximum a posteriori (MAP)…

One essential goal of constructing coarse-grained molecular dynamics (CGMD) models is to accurately predict non-equilibrium processes beyond the atomistic scale. While a CG model can be constructed by projecting the full dynamics onto a set…

Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are…

Implicit visual knowledge in a large latent diffusion model (LLDM) pre-trained on natural images is rich and hypothetically universal to natural and medical images. To test this hypothesis from a practical perspective, we propose a novel…

The dissociation of ligands from proteins and other biomacromolecules occurs over a wide range of timescales. For most pharmaceutically relevant inhibitors, these timescales are far beyond those that are accessible by conventional molecular…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

We present the Glasgow Parallel Reduction Machine (GPRM), a novel, flexible framework for parallel task-composition based many-core programming. We allow the programmer to structure programs into task code, written as C++ classes, and…

Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…

GLM-OCR is an efficient 0.9B-parameter compact multimodal model designed for real-world document understanding. It combines a 0.4B-parameter CogViT visual encoder with a 0.5B-parameter GLM language decoder, achieving a strong balance…

With the increasing popularity of robotics in industrial control and autonomous driving, deep reinforcement learning (DRL) raises the attention of various fields. However, DRL computation on the modern powerful GPU platform is still…

Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…

In this paper, we survey five different computational modeling methods. For comparison, we use the activation cycle of G-proteins that regulate cellular signaling events downstream of G-protein-coupled receptors (GPCRs) as a driving…

Geometric morphometrics (GMM) is widely used to quantify shape variation, more recently serving as input for machine learning (ML) analyses. Standard practice aligns all specimens via Generalized Procrustes Analysis (GPA) prior to splitting…

Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…

We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…

The paradigm of electrocardiogram (ECG) analysis has evolved into real-time digital analysis, facilitated by artificial intelligence (AI) and machine learning (ML), which has improved the diagnostic precision and predictive capacity of…

Graph contrastive learning (GCL) has emerged as a representative paradigm in graph self-supervised learning, where negative samples are commonly regarded as the key to preventing model collapse and producing distinguishable representations.…

Long-term biomolecular dynamics are critical for understanding key evolutionary transformations in molecular systems. However, capturing these processes requires extended simulation timescales that often exceed the practical limits of…

Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…