Results 11 to 20 of about 908,779 (266)
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization
, 2019 We view molecular optimization as a graph-to-graph translation problem. The goal is to learn to map from one molecular graph to another with better properties based on an available corpus of paired molecules. Since molecules can be optimized in different
Barzilay, Regina +3 more
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Angewandte Chemie International Edition, 2017 AbstractWe present a self‐assembled template that consists of tetraphenylmethane derivatives and adopts a periodic lateral arrangement on a Au(111) surface with acetyl groups sticking out of the molecular film. By using the tip of a scanning tunneling microscope, these acetyl groups can be removed in a spatially controlled way without significantly ...
Marcin Lindner +5 more
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Graph-Based Molecular Pareto Optimisation [PDF]
Chemical Science, 2022 Computer-assisted design of small molecules has experienced a resurgence in academic and indus- trial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfill required chemical properties is encouraging, the use of deep learning models requires significant, if not ...
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Graphs in molecular biology [PDF]
BMC Bioinformatics, 2007 Graph theoretical concepts are useful for the description and analysis of interactions and relationships in biological systems. We give a brief introduction into some of the concepts and their areas of application in molecular biology. We discuss software that is available through the Bioconductor project and present a simple example application to the
Falcon Seth +4 more
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Graph Networks for Molecular Design [PDF]
Machine Learning: Science and Technology, 2020 Deep learning methods applied to chemistry can be used to accelerate the discovery of new molecules. This work introduces GraphINVENT, a platform developed for graph-based molecular design using graph neural networks (GNNs). GraphINVENT uses a tiered deep neural network architecture to probabilistically generate new molecules a single bond at a time ...
Rocío Mercado +6 more
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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation [PDF]
Journal of Chemical Information and Modeling, 2021 Here we explore the impact of different graph traversal algorithms on molecular graph generation. We do this by training a graph-based deep molecular generative model to build structures using a node order determined via either a breadth- or depth-first search algorithm.
Rocío Mercado +2 more
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Molecular graph convolutions: moving beyond fingerprints. [PDF]
J Comput Aided Mol Des, 2016 See "Version information ...
Kearnes S +4 more
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Expressions for Mostar and weighted Mostar invariants in a chemical structure
Main Group Metal Chemistry, 2022 The bond-additive topological invariants are largely employed to recognize the characteristics of chemical graphs. They provide quantitative measures of peripheral shapes of molecules and attract considerable attention, both in the context of complex ...
Krishnan Sathish +2 more
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On molecular graphs and digraphs of annulenes and their spectra [PDF]
Journal of the Serbian Chemical Society, 2001 Amolecular graph, consisting of undirected edges, can be represented as a sum of two digraphs, consisting of oppositely oriented directed edges. In the case of annulenes, the eigenvalue spectrum of the molecular graph is equal to the sum of the ...
Gutman Ivan, Plath Peter J.
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On the Partition Dimension of Tri-Hexagonal α-Boron Nanotube
IEEE Access, 2021 The production of low-cost, small in size, and high in efficiency objects is the topic of research in almost all scientific fields, especially of engineering. In this scenario, nanotechnology becomes of great importance. To achieve these tasks, one needs
Ayesha Shabbir, Muhammad Azeem
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