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Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…
As quantum chemical properties have a dependence on their geometries, graph neural networks (GNNs) using 3D geometric information have achieved high prediction accuracy in many tasks. However, they often require 3D geometries obtained from…
We propose a data-driven method for recovering miss-ing parts of 3D shapes. Our method is based on a new deep learning architecture consisting of two sub-networks: a global structure inference network and a local geometry refinement…
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
Advances in deep learning models have revolutionized the study of biomolecule systems and their mechanisms. Graph representation learning, in particular, is important for accurately capturing the geometric information of biomolecules at…
Coded Aperture Imaging (CAI) has been proposed as an alternative collimation technique in nuclear imaging. To maximize spatial resolution small pinholes in the coded aperture mask are required. However, a high-resolution detector is needed…
Pretraining molecular representations is crucial for drug and material discovery. Recent methods focus on learning representations from geometric structures, effectively capturing 3D position information. Yet, they overlook the rich…
Recent breakthroughs in high-resolution imaging of biomolecules in solution with cryo-electron microscopy (cryo-EM) have unlocked new doors for the reconstruction of molecular volumes, thereby promising further advances in biology,…
Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…
Galaxy surveys are crucial for studying large-scale structure (LSS) and cosmology, yet they face limitations--imaging surveys provide extensive sky coverage but suffer from photo-$z$ uncertainties, while spectroscopic surveys yield precise…
Constructive Solid Geometry (CSG) is a geometric modeling technique that defines complex shapes by recursively applying boolean operations on primitives such as spheres and cylinders. We present CSGNe, a deep network architecture that takes…
Modern functional materials consist of large molecular building blocks with significant chemical complexity which limits spectroscopic property prediction with accurate first-principles methods. Consequently, a targeted design of materials…
We introduce SDM-NET, a deep generative neural network which produces structured deformable meshes. Specifically, the network is trained to generate a spatial arrangement of closed, deformable mesh parts, which respect the global part…
Cryo-electron tomography (cryo-ET) provides direct 3D visualization of macromolecules inside the cell, enabling analysis of their in situ morphology. This morphology can be regarded as an SE(3)-invariant, denoised volumetric representation…
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…
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…
In this study we explore the possibility to use deep learning for the reconstruction of phase images from 4D scanning transmission electron microscopy (4D-STEM) data. The process can be divided into two main steps. First, the complex…
Deep convolutional neural networks (CNNs) have been intensively used for multi-class segmentation of data from different modalities and achieved state-of-the-art performances. However, a common problem when dealing with large, high…
Deep learning models have witnessed depth and pose estimation framework on unannotated datasets as a effective pathway to succeed in endoscopic navigation. Most current techniques are dedicated to developing more advanced neural networks to…