用于聚合物特性和性质预测的图形神经网络:机遇和挑战

The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...

An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...

An ogive graph is sometimes called a cumulative frequency polygon. It is one type of frequency polygon that shows cumulative frequency. In other words, the cumulative percentages are added to the graph from left to right. An ogive graph plots cumulative frequency on the vertical y-axis and class boundaries along the horizontal x-axis. It’s very similar to a histogram; only instead of rectangles, an ogive displays a single point where the top right of the rectangle would be. Creating this...

The concept of an antiderivative is fundamental in calculus, describing how a function's values accumulate over time. This process is closely related to physical motion, such as the movement of a rolling ball. As the ball progresses, its position changes in response to variations in velocity, just as an antiderivative graph reflects the cumulative effect of the original function's values.Graphing an antiderivative requires interpreting how a function's values influence the shape of its...

A bar graph is also called a bar chart and consists of bars that are separated from each other. It either uses horizontal or vertical bars to show comparisons among categories. The bars can be rectangles, or they can be rectangular boxes (used in three-dimensional plots). One axis of the graph represents the specific categories being compared, and the other axis shows a discrete value. In this graph, the length of the bar for each category is proportional to the number or percent of individuals...

Graphs of functions provide a visual representation of how output values change in response to varying inputs. Each point on the graph corresponds to an ordered pair, where the x-coordinate (independent variable) determines the horizontal position and the y-coordinate (dependent variable) determines the vertical position. Linear functions like y = x give a straight line, indicating a constant rate of change.Nonlinear functions display more complex behaviors. Even power functions generate...