A Graph to Graphs Framework for Retrosynthesis Prediction
Jul 12, 2020
Speakers
Hongyu Guo
Speaker · 1 follower
Ming Zhang
Speaker · 1 follower
Chence Shi
Speaker · 0 followers
About
A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of reaction templates, which are very computational expensive and also suffer from the problem of coverage. In this paper, we propose a novel template-free approach called G2Gs by transforming a target molecular graph into a set of reactant molecular graphs. G2Gs first splits the target molecular graph into a set of synthons by identifying the reaction centers, and then translates the synthons to the final reactant graphs via a variational graph translation framework. Experimental results show that G2Gs significantly outperforms existing template-free approaches with up to 63A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of reaction templates, which are very computational expensive and also suffer from the problem of coverage. In this paper, we propose a novel template-free approach called G2Gs by transforming a target molecular graph into a set of reactant molecular graphs. G2Gs fi…
Categories
Chemistry
Category · 175 presentations
Mathematics
Category · 2.4k presentations
AI & Data Science
Category · 10.8k presentations
About ICML 2020
The International Conference on Machine Learning (ICML) is the premier gathering of professionals dedicated to the advancement of the branch of artificial intelligence known as machine learning. ICML is globally renowned for presenting and publishing cutting-edge research on all aspects of machine learning used in closely related areas like artificial intelligence, statistics and data science, as well as important application areas such as machine vision, computational biology, speech recognition, and robotics. ICML is one of the fastest growing artificial intelligence conferences in the world. Participants at ICML span a wide range of backgrounds, from academic and industrial researchers, to entrepreneurs and engineers, to graduate students and postdocs.
Like the format? Trust SlidesLive to capture your next event!
Professional recording and live streaming, delivered globally.
Sharing
Recommended Videos
Presentations on similar topic, category or speaker
Unsupervised Speech Separation Using Mixtures of Mixtures
Watch later
Scott Wisdom, …
Learning Robust Representations with Score Invariant Learning
Watch later
Daksh Idnani, …
Not Your Grandfather's Test Set: Reducing Labeling Effort for Testing
Watch later
Agent57: Outperforming the Atari Human Benchmark
Watch later
Topologically-based Variational Autoencoder for Time Series Classification
Watch later
