Related papers: Atom-Level Optical Chemical Structure Recognition …

Standard semantic instance segmentation provides useful, but inherently 2D information from a single image. To enable 3D analysis, one usually integrates absolute monocular depth estimation with instance segmentation. However, monocular…

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and…

Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…

Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…

Motivation: Cellular Electron CryoTomography (CECT) enables 3D visualization of cellular organization at near-native state and in sub-molecular resolution, making it a powerful tool for analyzing structures of macromolecular complexes and…

Large vision and language models learned directly through image-text associations often lack detailed visual substantiation, whereas image segmentation tasks are treated separately from recognition, supervisedly learned without…

Video amodal segmentation is a particularly challenging task in computer vision, which requires to deduce the full shape of an object from the visible parts of it. Recently, some studies have achieved promising performance by using motion…

In current biological and medical research, statistical shape modeling (SSM) provides an essential framework for the characterization of anatomy/morphology. Such analysis is often driven by the identification of a relatively small number of…

We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…

Semantic image understanding is a challenging topic in computer vision. It requires to detect all objects in an image, but also to identify all the relations between them. Detected objects, their labels and the discovered relations can be…

Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

Semi-supervised learning (SSL), which aims at leveraging a few labeled images and a large number of unlabeled images for network training, is beneficial for relieving the burden of data annotation in medical image segmentation. According to…

Analysis of chemical graphs is becoming a major research topic in computational molecular biology due to its potential applications to drug design. One of the major approaches in such a study is inverse quantitative structure…

Inferring the structural properties of a protein from its amino acid sequence is a challenging yet important problem in biology. Structures are not known for the vast majority of protein sequences, but structure is critical for…

Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top…

Recognizing multiple objects in an image is challenging due to occlusions, and becomes even more so when the objects are small. While promising, existing multi-label image recognition models do not explicitly learn context-based…

Though quite challenging, leveraging large-scale unlabeled or partially labeled images in a cost-effective way has increasingly attracted interests for its great importance to computer vision. To tackle this problem, many Active Learning…

Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…

This paper presents the first attempt to learn semantic boundary detection using image-level class labels as supervision. Our method starts by estimating coarse areas of object classes through attentions drawn by an image classification…