Awesome

SILVR

This is a fork of repo: https://github.com/ehoogeboom/e3_diffusion_for_molecules. SILVR has been implemented as described in (insert paper). (add more details + scheme when public).

This repo only contains the core SILVR model. The notebooks required for the successful execution of SILVR are contained at (). In the future I will add the neccessary scripts to allow execution of SILVR within this repo only.

Project timeline

I was originally inspired to investigate diffusion models following the outstanding performance of dall.e 2. In October (2022) I began playing with the EDM model from which this work is built upon. I was particularly interested in figuring out how EDM could be applied in a (insert context), and so in Decemeber I began brainstorming ideas and prototyping. In January I started achieving suprisingly good results, so I met with Dr Antonia Mey to discuss how to take this project further. I completed benchmarking under Dr Antonia Mey's supervision, and we now present SILVR.

The SILVR method was designed and implemented by myself (independent of the University). Subseqeuent benchmarking was completed under the supervision of Dr Antonia Mey.

Apologies for lack of documentation

Please note that I am actually an undergraduate chemistry student at the University of Edinburgh; this work has been completed in addition to my studies. I am now reaching exam season and need to (unfortunately) prioritise my degree. As such, I do not have the time to clean up my code into a more accessible form. In Summer (early June) I will be continuing this project onwards, exploring variations of SILVR, and intend to improve the documentation.