Mathematical chemistry | Application-specific graphs
In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds. Its vertices are labeled with the kinds of the corresponding atoms and edges are labeled with the types of bonds. For particular purposes any of the labelings may be ignored. A hydrogen-depleted molecular graph or hydrogen-suppressed molecular graph is the molecular graph with hydrogen vertices deleted. In some important cases (topological index calculation etc.) the following classical definition is sufficient: a molecular graph is a connected, undirected graph which admits a one-to-one correspondence with the structural formula of a chemical compound in which the vertices of the graph correspond to atoms of the molecule and edges of the graph correspond to chemical bonds between these atoms. One variant is to represent materials as infinite Euclidean graphs, in particular, crystals as periodic graphs. (Wikipedia).
Graph Neural Networks, Session 1: Introduction to Graphs
Examples of Graph representation of data Motivation for doing machine learning on Graphs
From playlist Graph Neural Networks (Hands-on)
Graph of x^2 + 6xy + 5y^2 rotating
From playlist 3d graphs
From playlist 3d graphs
From playlist 3d graphs
What are Connected Graphs? | Graph Theory
What is a connected graph in graph theory? That is the subject of today's math lesson! A connected graph is a graph in which every pair of vertices is connected, which means there exists a path in the graph with those vertices as endpoints. We can think of it this way: if, by traveling acr
From playlist Graph Theory
Molecular Formula | Chemistry | Homework Help
The Molecular Formula tells you the number of atoms of each of the elements in one molecule of a compound. In a previous video, we found the Empirical Formula, and this is a related idea, but not the same thing. The Empirical Formula gives the lowest whole number ratio of the atoms of the
From playlist Chemistry Lessons
Graph of x^2 + 6xb + 5b^2 as b varies
From playlist 3d graphs
Junction Tree Variational Autoencoder for Molecular Graph Generation | TDLS
Toronto Deep Learning Series, 24 September 2018 For slides and more information, visit https://tdls.a-i.science/events/2018-09-24/ Paper Review: https://arxiv.org/abs/1802.04364 Speaker: Rouzbeh Afrasiabi (Multiple Sclerosis Society of Canada) Organizer: https://www.linkedin.com/in/ami
From playlist Machine Learning for Scientific Discovery
Live CEOing Ep 02: Chemistry in Wolfram Language
Watch Stephen Wolfram and teams of developers in a live, working, language design meeting. This episode is about Chemistry in the Wolfram Language.
From playlist Behind the Scenes in Real-Life Software Design
Xavier Bresson: "Graph Convolutional Neural Networks for Molecule Generation"
Machine Learning for Physics and the Physics of Learning 2019 Workshop I: From Passive to Active: Generative and Reinforcement Learning with Physics "Graph Convolutional Neural Networks for Molecule Generation" Xavier Bresson, Nanyang Technological University Abstract: In this talk, I wi
From playlist Machine Learning for Physics and the Physics of Learning 2019
Live CEOing Ep 122: Chemistry Functions in Wolfram Language
Watch Stephen Wolfram and teams of developers in a live, working, language design meeting. This episode is about Chemistry Functions in the Wolfram Language.
From playlist Behind the Scenes in Real-Life Software Design
Xavier Bresson - Graph MLP-Mixer for Molecular Analysis - IPAM at UCLA
Recorded 25 January 2023. Xavier Bresson of the National University of Singapore presents "Graph MLP-Mixer for Molecular Analysis" at IPAM's Learning and Emergence in Molecular Systems Workshop. Abstract: Graph Neural Networks (GNNs) have shown great potential in the field of graph represe
From playlist 2023 Learning and Emergence in Molecular Systems
Live CEOing Ep 175: Chemistry in Wolfram Language
Watch Stephen Wolfram and teams of developers in a live, working, language design meeting. This episode is about Chemistry in the Wolfram Language.
From playlist Behind the Scenes in Real-Life Software Design
JunJie Wee (7/27/22): Mathematical AI in Molecular Sciences
Abstract: With great accumulations in experimental data, computing power and learning models, artificial intelligence (AI) is making great advancements in molecular sciences. Recently, the breakthrough of AlphaFold 2 in protein folding herald a new era for AI-based molecular data analysis
From playlist Applied Geometry for Data Sciences 2022
Reid Van Lehn (10/28/22): MD simulations and machine learning to quantify interfacial hydrophobicity
Title: Combining molecular dynamics simulations and machine learning to quantify interfacial hydrophobicity Abstract: Classical molecular dynamics (MD) simulations generate high-dimensional datasets consisting of 10^3-10^6 atomic positions at 10^5-10^7 distinct timesteps. These datasets e
From playlist AATRN/STMS
A formal definition of a Graph and its properties
From playlist Graph Theory
Kelin Xia (8/29/21): Persistent function based machine learning for drug design
Effective molecular representation is key to the success of machine learning models for drug design. In this talk, we will discuss a series of new persistent functions, including persistent spectral, persistent Ricci curvature, and hypergraph-based persistent homology. Based on these persi
From playlist Beyond TDA - Persistent functions and its applications in data sciences, 2021
Kelin Xia (6/23/21): Topological data analysis (TDA) based machine learning models for drug design
Effective molecular representation is key to the success of machine learning models for drug design. In this talk, we will discuss a series of TDA-related models, including weighted persistent homology, persistent spectral models, and persistent Ricci curvature and their combination with m
From playlist AATRN 2021
Molecular and Empirical Formulas
Introduction to molecular and empirical formulas. Calculating molecular mass. More free lessons at: http://www.khanacademy.org/video?v=gfBcM3uvWfs
From playlist Chemistry