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

Atomic level qubits in silicon are attractive candidates for large-scale quantum computing, however, their quantum properties and controllability are sensitive to details such as the number of donor atoms comprising a qubit and their…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

A graph neural network (GNN) is a good choice for predicting the chemical properties of molecules. Compared with other deep networks, however, the current performance of a GNN is limited owing to the "curse of depth." Inspired by…

We examined multiple deep neural network (DNN) architectures for suitability in predicting neurotransmitter concentrations from labeled in vitro fast scan cyclic voltammetry (FSCV) data collected on carbon fiber electrodes. Suitability is…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

The paper introduces the weighted convolution, a novel approach to the convolution for signals defined on regular grids (e.g., 2D images) through the application of an optimal density function to scale the contribution of neighbouring…

In this project, we present a deep neural network (DNN)-based biophysics model that uses multi-scale and uniform topological and electrostatic features to predict protein properties, such as Coulomb energies or solvation energies. The…

Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a…

Supervised deep convolutional neural networks (DCNNs) are currently one of the best computational models that can explain how the primate ventral visual stream solves object recognition. However, embodied cognition has not been considered…

In this study, we present a framework aimed at enhancing molecular property prediction through the integration of local descriptors obtained from large-scale pretrained machine learning potentials into three-dimensional graph neural…

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…

Regression-based methods for 3D human pose estimation directly predict the 3D pose parameters from a 2D image using deep networks. While achieving state-of-the-art performance on standard benchmarks, their performance degrades under…

Metasurfaces have shown promising potentials in shaping optical wavefronts while remaining compact compared to bulky geometric optics devices. Design of meta-atoms, the fundamental building blocks of metasurfaces, relies on trial-and-error…

3D semantic occupancy prediction aims to reconstruct the 3D geometry and semantics of the surrounding environment. With dense voxel labels, prior works typically formulate it as a dense segmentation task, independently classifying each…

The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermodynamic profiling of hydration sites, i.e. high-probability…

Event cameras attract researchers' attention due to their low power consumption, high dynamic range, and extremely high temporal resolution. Learning models on event-based object classification have recently achieved massive success by…

Deep learning is ubiquitous across many areas areas of computer vision. It often requires large scale datasets for training before being fine-tuned on small-to-medium scale problems. Activity, or, in other words, action recognition, is one…

Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on…

The rapid development of quantum dot (QD) devices for quantum computing has necessitated more efficient and automated methods for device characterization and tuning. This work demonstrates the feasibility and advantages of applying…