I am Ashwin Murali. I will be working with DeepChem this summer as a GSoC student.
I am a sophomore at Birla Institute of Technology and Science, Pilani pursuing a double major in Chemistry and Computer Science. I am passionate about Chemistry and Machine Learning and am interested in building Machine Learning models for scientific applications. I have been a part of DeepChem’s community since February, and am incredibly excited to work with all of you!
About the Project
My project is about bringing support for retrosynthesis tasks to DeepChem. The popular models for this task rely on either a template free or a template based approach to make the predictions. I would be primarily bringing in support for the template free models, specifically via the addition of the Molecular Transformer Model. A big part of the project also involves interfacing DeepChem with HuggingFace Transformers, as I plan to use their
EncoderDecoderModel to make these inferences. I would also be bringing in support to load the USPTO dataset, the largest open source chemical reaction dataset available, to train these models using DeepChem’s infrastructure.
I shall be updating my progress here over the summer on a weekly basis. Stay tuned!
My project description is available here.