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Designing Random Graph Models using Variational Autoencoders...
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Discovering new, plausible drug-like molecules
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Generative models for molecule design
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Limitations of current models
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NeVAE: A variational autoencoder for graphs
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The probabilistic encoder
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Encoder has desirable properties
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The probabilistic decoder
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Decoder guarantees structural properties
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Training is permutation invariant
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Training is efficient
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Experimental setup
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Smooth, meaningful space of molecules
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Quantitative evaluation metrics
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Competing methods
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Validity of the discovered molecules
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Novelty of the discovered molecules
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Uniqueness of the discovered molecules
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Predicting & optimizing for molecule properties
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Property prediction Sparse Gaussian Process
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Property maximization Bayesian Optimization
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Conclusions
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Thanks!
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Q&A
Description:
Explore a deep generative model for molecular graphs in this 23-minute conference talk from the International Centre for Theoretical Sciences. Learn about designing random graph models using variational autoencoders to discover new, plausible drug-like molecules. Examine the limitations of current models and delve into NeVAE, a variational autoencoder for graphs. Understand the probabilistic encoder and decoder, their properties, and how they guarantee structural integrity. Discover how the training process is permutation invariant and efficient. Review experimental results showcasing a smooth, meaningful space of molecules and evaluate the model's performance using metrics for validity, novelty, and uniqueness. Investigate methods for predicting and optimizing molecule properties using sparse Gaussian processes and Bayesian optimization. Conclude with key takeaways and participate in a Q&A session to deepen your understanding of this innovative approach to molecular graph generation.

A Deep Generative Model for Molecular Graphs by Niloy Ganguly

International Centre for Theoretical Sciences
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