Sergio Contreras Arredondo1, Chenyu Tang1, Radu A Talmazan1

  • 1Laboratoire International Associé Centre National de la Recherche Scientifique et University of Illinois at Urbana-Champaign, Unité Mixte de Recherche n∘7019, Université de Lorraine, Vandœuvre-lès-Nancy cedex, France.

PubMed
概括

这项研究引入了一个图形神经网络,可以使用原子坐标预测分子过渡,从而消除了对预定义变量的需求. 人工智能模型识别了关键的原子,并估计了复杂分子动态的反应速率.

相关概念视频

Associative Learning01:27

Associative Learning

Associative learning is a fundamental concept in behavioral psychology, wherein a connection is established between two stimuli or events, leading to a learned response. This process is critical in understanding how behaviors are acquired and modified. Conditioning, the mechanism through which associations are formed, can be divided into two main types: classical conditioning and operant conditioning, each elucidating different aspects of associative learning.
Classical conditioning, also known...
1.5K
Introduction to Learning01:18

Introduction to Learning

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...
1.2K
Statically Indeterminate Problem Solving01:16

Statically Indeterminate Problem Solving

Statically indeterminate problems are those where statics alone can not determine the internal forces or reactions. Consider a structure comprising two cylindrical rods made of steel and brass. These rods are joined at point B and restrained by rigid supports at points A and C. Now, the reactions at points A and C and the deflection at point B are to be determined. This rod structure is classified as statically indeterminate as the structure has more supports than are necessary for maintaining...
760
Algebraic Expressions01:26

Algebraic Expressions

Algebraic expressions are essential in mathematics. They represent relationships through variables, constants, and operations. These expressions help describe patterns and solve problems in various mathematical fields. Understanding their components, classifications, and operations allows for efficient simplification and manipulation.Each algebraic expression consists of individual parts, including numbers and symbols, that work together to form meaningful mathematical statements. The numerical...
393
Castigliano's Theorem: Problem Solving01:14

Castigliano's Theorem: Problem Solving

The deflection of a simply supported beam that carries a central point load can be analyzed using structural mechanics principles, particularly by applying Castigliano's theorem. This theorem relates the displacement at the load application point to the partial derivatives of the strain energy in the structure. The simply supported beam with a point load at its center has symmetric reaction forces at the supports, each bearing half of the load. The bending moment at any point along the beam is...
1.3K
Fundamental Theorem of Algebra01:30

Fundamental Theorem of Algebra

The Fundamental Theorem of Algebra is central to the study of polynomial equations, asserting that every non-constant polynomial with complex coefficients has at least one complex zero. This means that a polynomial of degree n ≥ 1, written as:  with an ≠ 0, has at least one solution in the complex number system. Since the set of real numbers is a subset of complex numbers, this theorem applies equally to polynomials with real coefficients.Building on this result, the...
305