相关论文: Beyond Atoms: Evaluating Electron Density Represen…

Room temperature semiconductor radiation detectors (RTSD) for X-ray and gamma-ray detection are vital tools for medical imaging, astrophysics and other applications. CdZnTe (CZT) has been the main RTSD for more than three decades with…

A neural implicit outputs a number indicating whether the given query point in space is inside, outside, or on a surface. Many prior works have focused on _latent-encoded_ neural implicits, where a latent vector encoding of a specific shape…

Structure learning for 3D shapes is vital for 3D computer vision. State-of-the-art methods show promising results by representing shapes using implicit functions in 3D that are learned using discriminative neural networks. However, learning…

3D Convolutional Neural Networks are sensitive to transformations applied to their input. This is a problem because a voxelized version of a 3D object, and its rotated clone, will look unrelated to each other after passing through to the…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Structural information about protein-protein interactions, often missing at the interactome scale, is important for mechanistic understanding of cells and rational discovery of therapeutics. Protein docking provides a computational…

This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters (<81K) compared to the benchmarks in current literature, to capture the underlying low-computational cost…

Generative modeling of three-dimensional (3D) molecules is a fundamental yet challenging problem in drug discovery and materials science. Existing approaches typically represent molecules as 3D graphs and co-generate discrete atom types…

3D data is a valuable asset the computer vision filed as it provides rich information about the full geometry of sensed objects and scenes. Recently, with the availability of both large 3D datasets and computational power, it is today…

Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility…

Automated methods for breast cancer detection have focused on 2D mammography and have largely ignored 3D digital breast tomosynthesis (DBT), which is frequently used in clinical practice. The two key challenges in developing automated…

Convolutional Neural Networks (CNNs), architectures consisting of convolutional layers, have been the standard choice in vision tasks. Recent studies have shown that Vision Transformers (VTs), architectures based on self-attention modules,…

Deep learning for regression tasks on medical imaging data has shown promising results. However, compared to other approaches, their power is strongly linked to the dataset size. In this study, we evaluate 3D-convolutional neural networks…

The elastic properties of materials derive from their electronic and atomic nature. However, simulating bulk materials fully at these scales is not feasible, so that typically homogenized continuum descriptions are used instead. A seamless…

Many-body physics of electron-electron correlations plays a central role in condensed mater physics, it governs a wide range of phenomena, stretching from superconductivity to magnetism, and is behind numerous technological applications. To…

Quantum machine learning models based on parametrized quantum circuits, also called quantum neural networks (QNNs), are considered to be among the most promising candidates for applications on near-term quantum devices. Here we explore the…

The convolutional neural network (CNN) has become a powerful tool for various biomedical image analysis tasks, but there is a lack of visual explanation for the machinery of CNNs. In this paper, we present a novel algorithm,…

This paper presents a deep learning approach for the classification of Engineering (CAD) models using Convolutional Neural Networks (CNNs). Owing to the availability of large annotated datasets and also enough computational power in the…

In recent years, convolutional neural networks (CNNs) have experienced an increasing interest in their ability to perform a fast approximation of effective hydrodynamic parameters in porous media research and applications. This paper…

Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…