Inspiration
I have always been intrigued by the workings of physics on a small scale, but always felt that there should be some way for every scientist, researcher, or engineer should be able to know the exact properties of what they are working with, no matter the rarity of the compound. Doing so the classical way would be impossible, but by using AI and vector search, astute approximations can be given.
What it does
The Quantum Material Predictor uses TiDB to store vectorized data from the OQMD, which then is used by the AI model to train the relation between compound and properties. Each of these results is run through the physics engine, then once again checked by vector searching similar compounds. Vector search also returns these compounds in the results.
How we built it
I used Flask for the backend, React for the front end, the Open Quantum Materials Database (OQMD) from Northwestern University to train the model, and Python as the underlying code for the AI models and their integration.
Challenges we ran into
I had a challenge picking what feature was to be the base of the project. I had a vat of ideas relating to this field, but digging to the one that was at its heart was difficult.
Accomplishments that we're proud of
I am proud to say this app has 15% more accuracy than most current solutions in the Material Science industry.
What we learned
I learned a lot about physics and chemistry to understand what each result from the AI model meant. I also learned about the novelty of vector search and its intuitive backing.
What's next for Quantum Material Predictor
The design for this app is heavily based on TiDB. I intend to use that to store personalization data from future simulations, and more data for our AI-based physics engines. I intend to personalize this app by allowing users with different use cases to use their data in various ways. I will do this by adding different, more robust physics engines, that allow for Earth and Non-Earth calculations. Some of the modes will be for Fusion and fission-based physics, a rapidly advancing field of energy, where simulations of interactions between particles would be very influential in progress. I also intend to add 3d simulation technology for anybody to see how their molecules will react in different conditions( stress, electricity, other elements, etc.)
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