DRACON: disconnected graph neural network for atom mapping in chemical reactions
نویسندگان
چکیده
منابع مشابه
Atom Mapping of Chemical of Chemical Reactions via Constraint Programming
A chemical reaction is a process of transforming one set of molecules (educts) into another set (products). In the course of a reaction, chemical bonds which hold the atoms together are redistributed, so that each atom in a reaction educt appears in a specific position of a reaction product. Tracing atoms between educts and products refers to a non-trivial problem in computational chemistry and...
متن کاملGraph Neural Network for Minimum Dominating Set
The dominating set concept in graphs has been used in many applications. In large graphs finding the minimum dominating set is difficult. The minimum dominating set problem in graphs seek a set D of minimum number of vertices such that each vertex of the graph is either in D or adjacent to a vertex in D. In a graph on n nodes if there is a single node of degree n-1 then that single node forms a...
متن کاملNeural network induction graph for pattern recognition
This paper presents a novel architecture of neural networks designed for pattern recognition. The concept of induction graphs coupled with a divide-and-conquer strategy de3nes a neural network induction graph (NNIG). First, the NNIG concept is described and its properties detailed. It is based on a set of several little neural networks, each one discriminating only two classes. The specializati...
متن کاملMolecules in Silico: A Graph Description of Chemical Reactions
A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates all products that can result from a given set of starting materials interacting according to a given set of reaction schemes. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure el...
متن کاملMapping Dieback Intensity Distribution in Zagros Oak Forests Using Geo-statistics and Artificial Neural Network
The first and most important issue in forest drought management is knowledge of the location and severity of forest decline. In this regard, we used geostatistics and artificial neural network methods to map the dieback intensity of oak forests in the Ilam province, Iran. We used a systematic random sampling with a 250 × 200 m grid to establish 100 plots, each covering 1200 m2. The percentage ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2020
ISSN: 1463-9076,1463-9084
DOI: 10.1039/d0cp04748a