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Prashant Govindarajan

prashant.govindarajan@mila.quebec
Doctorat - Polytechnique Montréal
Superviseur⋅e principal⋅e
Sarath Chandar Anbil Parthipan
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Publications

Learning Conditional Policies for Crystal Design Using Offline Reinforcement Learning
Prashant Govindarajan
Santiago Miret
Jarrid Rector-Brooks
Mariano Phielipp
Janarthanan Rajendran
Sarath Chandar Anbil Parthipan
Navigating through the exponentially large chemical space to search for desirable materials is an extremely challenging task in material dis… (voir plus)covery. Recent developments in generative and geometric deep learning have shown...
2024-01-01
Digital Discovery (publié)
doi.org
openreview.net
Behavioral Cloning for Crystal Design
Prashant Govindarajan
Santiago Miret
Jarrid Rector-Brooks
Mariano Phielipp
Janarthanan Rajendran
Sarath Chandar Anbil Parthipan
Solid-state materials, which are made up of periodic 3D crystal structures, are particularly useful for a variety of real-world applications… (voir plus) such as batteries, fuel cells and catalytic materials. Designing solid-state materials, especially in a robust and automated fashion, remains an ongoing challenge. To further the automated design of crystalline materials, we propose a method to learn to design valid crystal structures given a crystal skeleton. By incorporating Euclidean equivariance into a policy network, we portray the problem of designing new crystals as a sequential prediction task suited for imitation learning. At each step, given an incomplete graph of a crystal skeleton, an agent assigns an element to a specific node. We adopt a behavioral cloning strategy to train the policy network on data consisting of curated trajectories generated from known crystals.
2023-03-17
ICLR.cc/2023/Workshop/ML4Materials (poster)
openreview.net
openreview.net