从第一原则中发现利用深度强化学习的催化反应网络

For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes...

Positive and negative reinforcement are key concepts in operant conditioning, a learning process where the consequences of a behavior affect the likelihood of that behavior being repeated.
Positive reinforcement occurs when a behavior is followed by the presentation of a rewarding stimulus, increasing the frequency of that behavior. For example:

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,...

Albert Bandura's observational learning, also known as imitation or modeling, occurs when a person observes and imitates another's behavior. It is a quicker process than operant conditioning. A well-known example is the Bobo doll study, where children who saw an adult acting aggressively towards the doll were more likely to act aggressively when left alone, compared to those who observed a nonaggressive adult. Many psychologists view observational learning as a form of latent learning...

Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...

Learning is the process of acquiring knowledge or skills through practice or experience, leading to long-lasting behavioral changes. This acquisition occurs through interaction with the environment and requires practice or experience. For instance, mastering a skill such as surfing requires considerable practice and experience, highlighting the essential role of repeated interactions with the environment in learning.
In contrast to learned behaviors, unlearned behaviors such as crying, sexual...