Data-Efficient Graph Grammar Learning for Molecular Generation - Minghao Guo
Molecular Modelling and Drug Discovery2 Jun 2022

Data-Efficient Graph Grammar Learning for Molecular Generation - Minghao Guo

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Abstract: The problem of molecular generation has received significant attention recently. Existing methods are typically based on deep neural networks and require training on large datasets with tens of thousands of samples. In practice, however, the size of class-specific chemical datasets is usually limited (e.g., dozens of samples) due to labor-intensive experimentation and data collection. This presents a considerable challenge for the deep learning generative models to comprehensively describe the molecular design space. Another major challenge is to generate only physically synthesizable molecules...

Speaker: Minghao Guo - https://twitter.com/GuoMh14

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