相关论文: CompassDock: Comprehensive Accurate Assessment App…

In visual localization, Absolute Pose Regression (APR) enables real-time 6-DoF camera pose inference from single images, yet critically depends on fine-tuning data quality and coverage. While recent methods leverage 3D Gaussian Splatting…

Deep Neural Networks (DNNs) are extremely computationally demanding, which presents a large barrier to their deployment on resource-constrained devices. Since such devices are where many emerging deep learning applications lie (e.g.,…

Predicting compound-protein affinity is critical for accelerating drug discovery. Recent progress made by machine learning focuses on accuracy but leaves much to be desired for interpretability. Through molecular contacts underlying…

Accurate identification of protein nucleic-acid-binding residues poses a significant challenge with important implications for various biological processes and drug design. Many typical computational methods for protein analysis rely on a…

Understanding the physical world requires perceptual models grounded in physical laws rather than mere statistical correlations. However, existing multimodal learning frameworks, focused on vision and language, lack physical consistency and…

Coarsened exact matching (CEM) is often promoted as a superior alternative to propensity score matching (PSM) for addressing imbalance, model dependence, bias, and efficiency. However, this recommendation remains uncertain. First, CEM is…

Electrocardiography analysis is widely used in various clinical applications and Deep Learning models for classification tasks are currently in the focus of research. Due to their data-driven character, they bear the potential to handle…

Scoring functions remain the principal bottleneck in molecular docking: they routinely fail to rank near-native poses above decoys, and their composite single-score design obscures the physicochemical basis of each ranking error. We present…

Missing modalities remain a major challenge for multimodal sensing, because most existing methods adapt the fusion process to the observed subset by dropping absent branches, using subset-specific fusion, or reconstructing missing features.…

Virtual screening, including molecular docking, plays an essential role in drug discovery. Many traditional and machine-learning based methods are available to fulfil the docking task. The traditional docking methods are normally…

Recently, crossbar array based in-memory accelerators have been gaining interest due to their high throughput and energy efficiency. While software and compiler support for the in-memory accelerators has also been introduced, they are…

To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…

Active learning selects informative samples for annotation within budget, which has proven efficient recently on object detection. However, the widely used active detection benchmarks conduct image-level evaluation, which is unrealistic in…

Understanding the structure of the protein-ligand complex is crucial to drug development. Existing virtual structure measurement and screening methods are dominated by docking and its derived methods combined with deep learning. However,…

Point cloud completion is essential for robust 3D perception in safety-critical applications such as robotics and augmented reality. However, existing models perform static inference and rely heavily on inductive biases learned during…

Class imbalance is a challenging issue in practical classification problems for deep learning models as well as traditional models. Traditionally successful countermeasures such as synthetic over-sampling have had limited success with…

Understanding internal joint loading is critical for diagnosing gait-related diseases such as knee osteoarthritis; however, current methods of measuring joint risk factors are time-consuming, expensive, and restricted to lab settings. In…

Ensemble learning remains a cornerstone of machine learning, with stacking used to integrate predictions from multiple base learners through a meta-model. However, deep stacking remains uncommon due to feature redundancy, complexity, and…

The protein-protein interactions (PPIs) are crucial for understanding the majority of cellular processes. PPIs play important role in gene transcription regulation, cellular signaling, molecular basis of immune response and more. Moreover,…

Protein-peptide molecular docking is a difficult modeling problem. It is even more challenging when significant conformational changes that may occur during the binding process need to be predicted. In this chapter, we demonstrate the…