:

Valdas Vitartas1, Hanwen Zhang1, Veronika Juraskova1

  • 1Chemistry Research Laboratory 12 Mansfield Road Oxford OX1 3TA UK fernanda.duartegonzalez@chem.ox.ac.uk.

Digital discovery
|November 26, 2025
PubMed
概括

我们开发了一个数据高效的工作流程,用于使用自动化主动学习和元动力学来训练机器学习的原子间潜力 (MLIP). 这种方法准确地用最小的数据模拟有机反应,增强计算化学能力.

相关概念视频

Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of the...
1.1K
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
267
Ampere's Law: Problem-Solving01:31

Ampere's Law: Problem-Solving

Ampere's law states that for any closed looped path, the line integral of the magnetic field along the path equals the vacuum permeability times the current enclosed in the loop. If the fingers of the right hand curl along the direction of the integration path, the current in the direction of the thumb is considered positive. The current opposite to the thumb direction is considered negative.
Specific steps need to be considered while calculating the symmetric magnetic field distribution...
4.3K
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

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
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
47.6K
Coupled Reactions01:17

Coupled Reactions

Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
10.5K