New drug discovery methods, AstraZeneca team improves ab initio molecular design through course learning

Reinforcement learning is a powerful paradigm , It has been popular in many fields . However , Applying reinforcement learning may come at the cost of multiple interactions between agents and the environment . When the single feedback from the environment is slow or the amount of calculation is large , This cost is particularly evident , This leads to long periods of non productivity . Course study （Curriculum Learning,CL） By arranging a series of increasingly complex tasks , Provides a suitable alternative , The aim is to reduce the overall cost of learning .

ad locum , AstraZeneca researchers demonstrated the application of course learning in drug discovery . They are designing the platform from scratch REINVENT Implement course learning in , And it is applied to illustrative molecular design problems with different complexities . Compared with standard strategy based reinforcement learning , The results show a positive impact on accelerated learning and output quality .

The research 「 Improving de novo molecular design with curriculum learning」 entitled , On 2022 year 6 month 22 Published on 《 Nature Machine Intelligence》.

Thesis link ： https://www.nature.com/articles/s42256-022-00494-4