相关论文: ATOM3D: Tasks On Molecules in Three Dimensions

Proteins are the fundamental macromolecules that play diverse and crucial roles in all living matter and have tremendous implications in healthcare, manufacturing, and biotechnology. Their functions are largely determined by the sequences…

The advent of the Transformer architecture has propelled the growth of natural language processing (NLP) models, leading to remarkable achievements in numerous NLP tasks. Yet, the absence of specialized hardware like expansive GPU memory…

In the molecular domain, numerous studies have explored the use of multimodal large language models (LLMs) to construct a general-purpose, multi-task molecular model. However, these efforts are still far from achieving a truly universal…

3D medical image processing with deep learning greatly suffers from a lack of data. Thus, studies carried out in this field are limited compared to works related to 2D natural image analysis, where very large datasets exist. As a result,…

Molecular property prediction is an important problem in drug discovery and materials science. As geometric structures have been demonstrated necessary for molecular property prediction, 3D information has been combined with various graph…

Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites,…

Structure-based drug design (SBDD) leverages the three-dimensional geometry of proteins to identify potential drug candidates. Traditional approaches, rooted in physicochemical modeling and domain expertise, are often resource-intensive.…

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…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

We introduce Torch-Points3D, an open-source framework designed to facilitate the use of deep networks on3D data. Its modular design, efficient implementation, and user-friendly interfaces make it a relevant tool for research and…

Electron tomography, as an important 3D imaging method, offers a powerful method to probe the 3D structure of materials from the nano- to the atomic-scale. However, as a grant challenge, radiation intolerance of the nanoscale samples and…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…

Segmentation in 3D scans is playing an increasingly important role in current clinical practice supporting diagnosis, tissue quantification, or treatment planning. The current 3D approaches based on convolutional neural networks usually…

The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

Three-Dimensional (3D) chromatin interactions, such as enhancer-promoter interactions (EPIs), loops, Topologically Associating Domains (TADs), and A/B compartments play critical roles in a wide range of cellular processes by regulating gene…

Geometric deep learning has been revolutionizing the molecular modeling field. Despite the state-of-the-art neural network models are approaching ab initio accuracy for molecular property prediction, their applications, such as drug…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

Deep learning models are often considered black boxes due to their complex hierarchical transformations. Identifying suitable architectures is crucial for maximizing predictive performance with limited data. Understanding the geometric…