Artificial neural networks (ANN) are powerful tools for identifying patterns and solving permutable problems. Neural networks – named because they operate in an interconnected fashion similar to our brains – offer chemistry a major opportunity because they provide one way in which machines are able to learn and make determinations about data. ANNs are able to understand complex systems and achieve difficult goals, and in some cases, better than humans.
Since the invention of chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy, the increase in throughput and spectral complexity has outpaced the ability to assign and analyze acquired data. Fortunately, high-resolution broadband rotational spectroscopy seems to be particularly suitable for machine learning. Rich and repeating patterns formed by molecular rotational transitions can be observed over ∼10 GHz of spectral breadth in a typical chirped-pulse experiment. At the same time, fine linewidths of ∼1 MHz and unsurpassed sensitivity of transition frequencies to molecular geometry enable precise and unambiguous determination of molecular parameters. The goal of this work to leverage artificial intelligence for the identification and assignment of broadband rotational spectra. The hope is to make broadband rotational spectroscopy as fully automated as possible. If spectra can be accurately assigned by a machine that can learn, the whole process becomes much more portable and accessible since the amount of technical expertise needed is reduced.
During this project, students will have the opportunity to develop up to three different types of neural networks: a basic feed forward neural network for classification and “fitting” of rotational spectra, a long short-term memory (LSTM) neural network for deconvolving (or separating) complex mixtures, and a convolutional neural network for spectral object recognition. GPU computing may also be explored. Students will also have the opportunity to present their work at the International Symposium on Molecular Spectroscopy in June.
Students are not required to have prior coding experience, but they will be expected to develop the skill over the course of the project. Coursework in either physical chemistry or physics is preferred, but not strictly required. For example, students with a background in mathematics and modelling may also be successful.