Accelerating nanomaterials discovery with artificial intelligence at the
HPC centers
- URL: http://arxiv.org/abs/2208.07612v1
- Date: Tue, 16 Aug 2022 09:02:16 GMT
- Title: Accelerating nanomaterials discovery with artificial intelligence at the
HPC centers
- Authors: \c{S}ener \"Oz\"onder and H. K\"ubra K\"u\c{c}\"ukkartal
- Abstract summary: Study of properties of chemicals, drugs, biomaterials and alloys requires decades of dedicated work.
New artificial intelligence and optimization methods can be used to inverted this research procedure.
We present an example smart search on the doped graphene quantum dot parameter space.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: Study of properties of chemicals, drugs, biomaterials and alloys requires
decades of dedicated work. Often times the outcome, however, is not what is
expected for practical applications. This research procedure can be inverted by
the new artificial intelligence and optimization methods. Instead of studying
the properties of a material and its structurally close derivatives, the
chemical and structural parameter space that contains all possible derivatives
of that material can be scanned in a fast and smart way at the HPC centers. As
a result of this, the particular material that has the specific physical or
chemical properties can be found. Here we show how Bayesian optimization,
Gaussian regression and artificial neural networks can be used towards this
goal. We present an example smart search on the doped graphene quantum dot
parameter space.
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