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Vijay Pande

2 accepted papers

2020

Strategies for Pre-training Graph Neural Networks

ICLR 2020spotlight

Many applications of machine learning require a model to make accurate pre-dictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to this challenge is to pre-train a model on related tasks where d…

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2018

Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation

NeurIPS 2018spotlight

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph generation, whose goal is to discover novel molecules with desired…