Molecular generation using gated graph convolutional neural networks and reinforcement learning

• Main Author: Divyansh, Gupta
• Other Authors: Xavier Bresson
• Format: Final Year Project
• Language: English
• Published: 2019
• Subjects: DRNTU::Engineering::Computer science and engineering
• Online Access: http://hdl.handle.net/10356/76936
• Institution: Nanyang Technological University

The design of molecules with bespoke chemical properties has wide-ranging applications in materials science, chemistry and drug-discovery. This can be formulated as a supervised learning problem, where we first seek to encode discrete molecular graphs to continuous latent representations, and then u...