高精度和大规模的碰撞截面预测与图形神经网络
Renfeng Guo1, Youjia Zhang2, Yuxuan Liao1
1College of Chemistry and Chemical Engineering, Central South University, 410083, Changsha, China.
Communications chemistry
|July 4, 2023
概括
我们开发了SigmaCCS,这是一种图形神经网络方法,可以准确地从分子结构中预测碰撞截面 (CCS) 值. 该工具增强了离子流动性光谱学中的化合物识别,并为研究人员提供了一个大型的基数据库.
科学领域:
- 计算化学是一种计算化学.
- 分析化学是一种分析化学.
- 机器学习 机器学习
背景情况:
- 来自离子移动性光谱仪的碰撞横截面 (CCS) 值有助于化合物识别.
- 准确的CCS预测对于提高分析方法可靠性至关重要.
研究的目的:
- 开发一种准确可靠的方法,直接从分子结构预测CCS值.
- 为各种化合物创建一个大规模的CCS值in-silico数据库.
主要方法:
- 开发了SigmaCCS,这是一个利用3D对应器的图形神经网络模型.
- 在超过5000个实验CCS值上训练并验证了该模型.
- 在化学理性评估中采用了模型不可知解释和可视化.
主要成果:
- 在测试组中,SigmaCCS实现了高的确定系数 (0.9945) 和低的中位数相对误差 (1.1751%).
- 创建了一个in-silico数据库,其中包括28200万个CCS值,涵盖了三种添加物类型中的9400万种化合物.
- 预测方法通过解释和可视化证明了化学理性.
结论:
- 西格玛CCS是一种准确,合理,易于使用的方法,用于从分子结构中预测CCS值.
- 开发的工具和数据库显著提升了离子移动性光谱学中的化合物识别能力.
- 公共可用的源代码有助于更广泛的采用和进一步的研究.
相关概念视频
Collisions in Multiple Dimensions: Introduction
5.5K
It is far more common for collisions to occur in two dimensions; that is, the initial velocity vectors are neither parallel nor antiparallel to each other. Let's see what complications arise from this. The first idea is that momentum is a vector. Like all vectors, it can be expressed as a sum of perpendicular components (usually, though not always, an x-component and a y-component, and a z-component if necessary). Thus, when the statement of conservation of momentum is written for a...
5.5K
Collisions in Multiple Dimensions: Problem Solving
4.3K
In multiple dimensions, the conservation of momentum applies in each direction independently. Hence, to solve collisions in multiple dimensions, we should write down the momentum conservation in each direction separately. To help understand collisions in multiple dimensions, consider an example.
A small car of mass 1,200 kg traveling east at 60 km/h collides at an intersection with a truck of mass 3,000 kg traveling due north at 40 km/h. The two vehicles are locked together. What is the...
A small car of mass 1,200 kg traveling east at 60 km/h collides at an intersection with a truck of mass 3,000 kg traveling due north at 40 km/h. The two vehicles are locked together. What is the...
4.3K
Elastic Collisions: Case Study
14.2K
Elastic collision of a system demands conservation of both momentum and kinetic energy. To solve problems involving one-dimensional elastic collisions between two objects, the equations for conservation of momentum and conservation of internal kinetic energy can be used. For the two objects, the sum of momentum before the collision equals the total momentum after the collision. An elastic collision conserves internal kinetic energy, and so the sum of kinetic energies before the collision equals...
14.2K
End Point Prediction: Gran Plot
388
A Gran plot is used to predict the equivalence volume or endpoint of a potentiometric or acid-base titration without reaching the endpoint. Typically, titration data is collected as a function of the titrant's volume up to a point less than the equivalence volume and then transformed into a linear format. The straight line is extended to the x-axis, indicating the necessary titrant volume to achieve the equivalence point.
For potentiometric titration, the Gran plot is created by plotting...
For potentiometric titration, the Gran plot is created by plotting...
388
Elastic Collisions: Introduction
13.0K
An elastic collision is one that conserves both internal kinetic energy and momentum. Internal kinetic energy is the sum of the kinetic energies of the objects in a system. Truly elastic collisions can only be achieved with subatomic particles, such as electrons striking nuclei. Macroscopic collisions can be very nearly, but not quite, elastic, as some kinetic energy is always converted into other forms of energy such as heat transfer due to friction and sound. An example of a nearly...
13.0K
Types of Collisions - II
7.9K
When two or more objects collide with each other, they can stick together to form one single composite object (after collision). The total mass of the object after the collision is the sum of the masses of the original objects, and it moves with a velocity dictated by the conservation of momentum. Although the system's total momentum remains constant, the kinetic energy decreases, and thus such a collision is an inelastic collision. Most of the collisions between objects in daily life are...
7.9K


