RIGR:共振不变图表表示用于分子性质预测
Akshat Shirish Zalte1, Hao-Wei Pang1, Anna C Doner1
1Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States.
Journal of chemical information and modeling
|October 8, 2025
概括
本研究引入了分子的共振不变图表 (RIGR),解决了机器学习模型中由共振结构引起的预测不一致性. 在较少的特征下,RIGR提供了可比或更好的性能,提高了分子性质预测的准确性.
科学领域:
- 计算化学是一种计算化学.
- 机器学习用于药物发现.
- 分子图表表示的分子图表表示.
背景情况:
- 机器学习模型用于分子性质预测通常使用SMILES字符串,这些字符串与呈现共振的分子进行斗争.
- 响应方差导致像Chemprop这样的框架中的不一致预测,阻碍了准确的分子性质分析.
- 现有的方法缺乏统一的方法来处理单个分子的多种共振形式.
研究的目的:
- 开发一种对共振结构不变的新型分子表示.
- 提高基于机器学习的分子性质预测的准确性和一致性.
- 为各种化学任务提供一个一般的图表特色化方案.
主要方法:
- 介绍分子的共振不变图表表示 (RIGR).
- 在定向消息传递神经网络 (D-MPNN) 架构中实现RIGR.
- 对包括激素和闭分子在内的大型数据集进行评估,将RIGR与Chemprop特征器进行比较.
主要成果:
- RIGR确保所有共振结构映射到单个表示,消除预测变异.
- 在使用比Chemprop.com少60%的功能时,RIGR特征器实现了可比或更高的预测性能.
- 像共振形式的数据增强等替代方法显示出局限性.
结论:
- RIGR有效地解决了在分子性质预测中的共振变异的挑战.
- 对于机器学习模型,RIGR提供了一个更高效,更强大的特色化方案.
- 在Chemprop中,RIGR作为开源选项可用,证明了它在化学研究中的广泛适用性.
更多相关视频
07:09Förster Resonance Energy Transfer Mapping: A New Methodology to Elucidate Global Structural Features
Published on: March 16, 2022
3.0K
07:08Optimization of Synthetic Proteins: Identification of Interpositional Dependencies Indicating Structurally and/or Functionally Linked Residues
Published on: July 14, 2015
7.7K
相关概念视频
02:27Predicting Molecular Geometry
45.0K
VSEPR Theory for Determination of Electron Pair Geometries
45.0K
02:16Resonance and Hybrid Structures
25.1K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
25.1K
02:52Resonance
64.4K
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds.
64.4K
02:36Molecular Geometry and Dipole Moments
18.1K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
18.1K
02:00Molecular Models
43.5K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
43.5K
01:19Concept of Resonance and its Characteristics
6.1K
If a driven oscillator needs to resonate at a specific frequency, then very light damping is required. An example of light damping includes playing piano strings and many other musical instruments. Conversely, to achieve small-amplitude oscillations as in a car's suspension system, heavy damping is required. Heavy damping reduces the amplitude, but the tradeoff is that the system responds at more frequencies. Speed bumps and gravel roads prove that even a car's suspension system is not...
6.1K