相关论文: DSDP: A Blind Docking Strategy Accelerated by GPUs

In this paper, a robust visual tracking approach via mixed model based convolutional neural networks (SDT) is developed. In order to handle abrupt or fast motion, a prior map is generated to facilitate the localization of region of interest…

Dynamic programming (DP) is a cornerstone of combinatorial optimization, yet its inherently sequential structure has long limited its scalability in scenario-based stochastic programming (SP). This paper introduces a GPU-accelerated…

Dynamic Link Prediction (DLP) addresses the prediction of future links in evolving networks. However, accurately portraying the performance of DLP algorithms poses challenges that might impede progress in the field. Importantly, common…

Datasets used for molecular docking, such as PDBBind, contain technical variability - they are noisy. Although the origins of the noise have been discussed, a comprehensive analysis of the physical, chemical, and bioactivity characteristics…

Accurate prediction and optimization of protein-protein binding affinity is crucial for therapeutic antibody development. Although machine learning-based prediction methods $\Delta\Delta G$ are suitable for large-scale mutant screening,…

GPUs have been widely used to accelerate computations exhibiting simple patterns of parallelism - such as flat or two-level parallelism - and a degree of parallelism that can be statically determined based on the size of the input dataset.…

Due to inherent complexity active transport presents a landmark hurdle for oral absorption properties prediction. We present a novel approach carrier-mediated drug absorption parameters calculation based on entirely different paradigm than…

High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking…

Deep Neural Networks (DNNs) have been widely applied in many autonomous systems such as autonomous driving. Recently, DNN testing has been intensively studied to automatically generate adversarial examples, which inject small-magnitude…

Computationally predicting protein-protein interactions (PPIs) is challenging due to the lack of integrated, multimodal protein representations. DPEB is a curated collection of 22,043 human proteins that integrates four embedding types:…

Deep learning approaches achieved significant progress in predicting protein structures. These methods are often applied to protein-protein interactions (PPIs) yet require Multiple Sequence Alignment (MSA) which is unavailable for various…

Accurate prediction of protein-ligand binding affinities is crucial for drug development. Recent advances in machine learning show promising results on this task. However, these methods typically rely heavily on labeled data, which can be…

Digital image watermarking is the process of embedding and extracting a watermark covertly on a cover-image. To dynamically adapt image watermarking algorithms, deep learning-based image watermarking schemes have attracted increased…

We investigate online network topology identification from smooth nodal observations acquired in a streaming fashion. Different from non-adaptive batch solutions, our distinctive goal is to track the (possibly) dynamic adjacency matrix with…

Protein loop modeling is the most challenging yet highly non-trivial task in protein structure prediction. Despite recent progress, existing methods including knowledge-based, ab initio, hybrid and deep learning (DL) methods fall…

Machine learning (ML)-based steering can improve the performance of ensemble-based simulations by allowing for online selection of more scientifically meaningful computations. We present DeepDriveMD, a framework for ML-driven steering of…

Deploying autonomous robots in crowded indoor environments usually requires them to have accurate dynamic obstacle perception. Although plenty of previous works in the autonomous driving field have investigated the 3D object detection…

In this paper, we introduce a scanner package enhanced by deep learning (DL) techniques. The proposed package addresses two significant challenges associated with previously developed DL-based methods: slow convergence in high-dimensional…

Unraveling the dynamical motions of biomolecules is essential for bridging their structure and function, yet it remains a major computational challenge. Molecular dynamics (MD) simulation provides a detailed depiction of biomolecular…

The characterization of drug-protein interactions is crucial in the high-throughput screening for drug discovery. The deep learning-based approaches have attracted attention because they can predict drug-protein interactions without…