Hello! Quick context about myself, I am a senior in my undergraduate program in Chemical Engineering. I have for the major part of my undergrad worked on more conventional problems in Chemical Engineering, but ever since the start of my undergrad thesis, I've been working on using fine tuned ML models, for quantum level calculations for finding out materials to capture Carbon Dioxide. Practically High throughput screening of materials using GNNs and Transformers. Prior to this, I also worked on developing a surrogate model, that given composition and atomic parameters of a material, could give out its catalytic properties in a specific context.
Off late, I have been considering shifting out from traditional Chemical Engineering, to more AI for Science, essentially around Quantum Physics/Chemistry, and given my background, I feel it might be a bit problematic to do so.
Most pre-doctoral programs I've come across don't let fellows work on the set of problems I've worked on, and a PhD in Chemical Engineering might actually sift me further away from this.
Given that, I wanted to understand what options I have for getting into this area of research, and how can I improve my profile.
Further context: My other works (which have been published) involve more base chemical engineering problems across Energy and Reactor Modelling, which as you can guess is way too far off from this. Also, as a project for a university course, I worked on a token reduction method for allowing Transformers to have a higher throughput, which worked on scoring groups of tokens dynamically varying based on importance, and reducing fluff, and generating a summary vector which goes on to a minute 40M param model. Nothing crazy, but worked decently on the WikiText set, and had a reasonable perplexity post training, but yeah, couldn't mess around more with it, due to having limited compute.
I have been ideating on a few things for more concrete stuff in the quantum application space itself, but not so sure of it at the moment.
Open to any and all suggestions, for how I could move ahead, and what options I should consider.
Thanks for the help!