探索扭矩适合器空间与物理先前平均函数驱动的元高斯过程

Chong Teng1, Daniel Huang2, Elizabeth Donahue1

  • 1Department of Chemistry, Boston College, Chestnut Hill, Massachusetts 02467, USA.

PubMed
概括

我们开发了以物理驱动的元高斯过程 (meta-GPs) 进行高效的分子构造性搜索. 这种新的方法增强了对小分子的符合性发现和潜在能量表面学习.

相关概念视频

Relative Motion Analysis using Rotating Axes01:25

Relative Motion Analysis using Rotating Axes

Consider a component AB undergoing a linear motion. Along with a linear motion, point B also rotates around point A. To comprehend this complex movement, position vectors for both points A and B are established using a stationary reference frame.
However, to express the relative position of point B relative to point A, an additional frame of reference, denoted as x'y', is necessary. This additional frame not only translates but also rotates relative to the fixed frame, making it...
469
Relative Motion Analysis using Rotating Axes-Problem Solving01:29

Relative Motion Analysis using Rotating Axes-Problem Solving

Consider a crane whose telescopic boom rotates with an angular velocity of 0.04 rad/s and angular acceleration of 0.02 rad/s2. Along with the rotation, the boom also extends linearly with a uniform speed of 5 m/s. The extension of the boom is measured at point D, which is measured with respect to the fixed point C on the other end of the boom. For the given instant, the distance between points C and D is 60 meters.
Here, in order to determine the magnitude of velocity and acceleration for point...
406
Non-uniform Circular Motion01:22

Non-uniform Circular Motion

In uniform circular motion, the particle executing circular motion has a constant speed, and the circle is at a fixed radius. However, not all circular motion occurs at a constant speed. A particle can travel in a circle and speed up or slow down, showing an acceleration in the direction of motion. In that case, the motion is called non-uniform circular motion, and an additional acceleration is introduced, which is in the direction tangential to the circle. 
For example, such...
7.2K
Curvilinear Motion: Polar Coordinates01:27

Curvilinear Motion: Polar Coordinates

In polar coordinates, the motion of a particle follows a curvilinear path. The radial coordinate symbolized as 'r,' extends outward from a fixed origin to the particle, while the angular coordinate, 'θ,' measured in radians, represents the counterclockwise angle between a fixed reference line and the radial line connecting the origin to the particle.
The particle's location is described using a unit vector along the radial direction. Deriving the particle's position...
370
Curvilinear Motion: Rectangular Components01:23

Curvilinear Motion: Rectangular Components

Curvilinear motion characterizes the movement of a particle or object along a curved path, notably evident when envisioning a car navigating a winding road. If the car starts at point A, its position vector is established within a fixed frame of reference, where the ratio of the position vector to its magnitude signifies the unit vector pointing in the position vector's direction.
As the car advances, its position evolves over time. Quantifying the car's velocity involves computing the...
462
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...
56