Planning Chemical Syntheses of Drug Compounds with Deep Neural Networks
Budget: $240 – $2,000 HKD
1. Develop retrosynthesis algorithm using graph neural networks and transformer.
2. The algorithm will provide a cost-effective and optimized method for the synthesis of a user-desired target molecule from a pool of starting materials by reducing the total amount of chemicals used and by reducing the total time for the entire process.
http://proceedings.mlr.press/v119/chen20k/chen20k.pdf
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c741f7567dfefccdec3ebd/original/molecular-transformer-for-chemical-reaction-prediction-and-uncertainty-estimation.pdf
2. The algorithm will provide a cost-effective and optimized method for the synthesis of a user-desired target molecule from a pool of starting materials by reducing the total amount of chemicals used and by reducing the total time for the entire process.
http://proceedings.mlr.press/v119/chen20k/chen20k.pdf
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c741f7567dfefccdec3ebd/original/molecular-transformer-for-chemical-reaction-prediction-and-uncertainty-estimation.pdf
Related categories:
Python
Machine Learning (ML)
Artificial Intelligence
Neural Networks
Deep Learning