Chemical Structure Matching using Correlation Matrix Memories
نویسندگان
چکیده
This paper describes the application of the Relaxation By Elimination (RBE) method to matching the 3D structure of molecules in chemical databases within the frame work of binary correlation matrix memories. The paper illustrates that, when combined with distributed representations, the method maps well onto these networks, allowing high performance implementation in parallel systems. It outlines the motivation, the neural architecture, the RBE method and presents some results of matching small molecules against a database of 100,OOO models.
منابع مشابه
Theoretical Partial and Multiple
We develop a framework for estimating the matching performance of binary correlation matrix memories (CMMs). The framework is applicable to non-recursive, fully-connected systems with binary (0,1) Hebbian weights. It can handle both the full and partial matching of single or multiple data items under non-sparse encoding. Development takes place under a probability theory framework. Theoretical ...
متن کاملChemical similarity searching using a neural graph matcher
A neural graph matcher based on Correlation Matrix Memories is evaluated in terms of efficiency and effectiveness against two maximum common subgraph (mcs) algorithms. The algorithm removes implausible solutions below a user-defined threshold and runs faster than conventional mcs methods on our database of chemical graphs while being slightly less effective.
متن کاملA Neural Supergraph Matching Architecture
A neural supergraph matching architecture is introduced based on relaxation labeling and the minimum common supergraph of pairs of graphs. The system is implemented on correlation matrix memories and is efficient in constructing this supergraph. We test the effectiveness of this graphical cluster representation on two different sets of graphs.
متن کاملCorrelation Matrix Memories
A new model for associative memory, based on a correlamatrix, and the rest of the elements are put equal to zero. In tion matrix, is suggested. In this model information is accumulated on a t ~~~~~~~~~~~~~addition to such a ranldomly sam led matrix, we discuss a memory elements as products of component data. Denoting a key vector by q(P), and the data' associated with it by another vector x(P),...
متن کاملDistance Dependent Localization Approach in Oil Reservoir History Matching: A Comparative Study
To perform any economic management of a petroleum reservoir in real time, a predictable and/or updateable model of reservoir along with uncertainty estimation ability is required. One relatively recent method is a sequential Monte Carlo implementation of the Kalman filter: the Ensemble Kalman Filter (EnKF). The EnKF not only estimate uncertain parameters but also provide a recursive estimat...
متن کامل