多摩尔尺度 (Multi-MoleScale):一种用于分子性质预测的多尺度方法,使用图形对比和序列学习
Xinpo Lou1,2, Jianxiu Cai3, Shirley W I Siu4
1Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences, Macao Polytechnic University, Macao, 999078, China.
Journal of cheminformatics
|December 6, 2025
概括
多个MoleScale,一个新的框架,集成分子图和序列数据,用于增强的属性预测. 这种方法可以提高药物发现和材料科学的准确性,而不需要手工制作的功能.
科学领域:
- 计算化学是一种计算化学.
- 机器学习 机器学习
- 生物信息学是一种生物信息学.
背景情况:
- 机器学习模型在预测分子性质方面表现有前途.
- 整合分子图形结构与序列信息仍然是一个挑战.
研究的目的:
- 介绍Multi-MoleScale,一个新的多尺度框架,以应对整合分子图形和序列数据的挑战.
- 通过捕捉结构和上下文表示来增强分子性质的预测.
主要方法:
- 将图形对比学习 (GCL) 与基于序列的模型 (如BERT) 结合起来.
- 利用GCL用于内在的基于图形的特征和BERT用于上下文关系.
- 使用对比学习来区分相关的分子特征.
主要成果:
- 在公共数据集上,Multi-MoleScale的表现始终优于现有的深度学习和自我监督学习方法.
- 在12个分子性质数据集,ADMET数据集和14个乳腺癌细胞系数据集上表现出强的性能.
- 该模型不需要手工制作的功能,显示出高度的适应性.
结论:
- 多分子尺度是分子发现任务的一个有前途的工具,包括药物发现和材料科学.
- 该框架有效地捕获了结构和上下文分子信息.
- 该方法为各种分子研究领域提供了增强的预测准确性和多功能性.
相关概念视频
Predicting Molecular Geometry
44.5K
VSEPR Theory for Determination of Electron Pair Geometries
44.5K
Modern Molecular Taxonomy
548
Advancements in molecular biology have revolutionized the identification and characterization of bacteria, with multiple methods leveraging DNA sequencing for enhanced precision. As sequencing technologies improve and costs decline, these approaches are increasingly used in clinical, environmental, and evolutionary studies.Multilocus Sequence Typing (MLST) examines several housekeeping genes, essential chromosomal genes encoding cellular functions, to distinguish strains. Approximately...
548
Per-Unit Sequence Models
407
An ideal Y-Y transformer, grounded through neutral impedances, displays per-unit sequence networks akin to those of a single-phase ideal transformer when subjected to balanced positive- or negative-sequence currents. These currents do not produce neutral currents, and their associated voltage drops.
Zero-sequence currents, which are identical in magnitude and phase, generate a neutral current, resulting in voltage drops across the neutral impedance and the low-voltage winding. If the...
Zero-sequence currents, which are identical in magnitude and phase, generate a neutral current, resulting in voltage drops across the neutral impedance and the low-voltage winding. If the...
407
Multi-species Conserved Sequences
4.6K
Next-generation sequencing technologies have created large genomic databases of a variety of animals and plants. Ever since the human genome project was completed, scientists studied the genome of primates, mammals, and other phylogenetically distant living beings. Such large-scale studies have provided new insights into the evolutionary relationship between organisms.
Although the genome of each species varies greatly from each other, a few sequences are highly conserved. Such conserved...
Although the genome of each species varies greatly from each other, a few sequences are highly conserved. Such conserved...
4.6K
Inductive Effects on Chemical Shift: Overview
2.0K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
2.0K
Predicting Reaction Outcomes
9.9K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
9.9K


