4 papers
Spatial statistics for screening molecular structures
Pranoy Ray, Surya R. Kalidindi
The dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message-passing graph networks and equivariant models, that…
Electronic manifolds for extrapolative alloy discovery
Pranoy Ray, Sayan Bhowmik, Phanish Suryanarayana +2
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property rel…
Refining Coarse-Grained Molecular Topologies: A Bayesian Optimization Approach
Pranoy Ray, Adam P. Generale, Nikhith Vankireddy +6
Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature…
Lean CNNs for mapping electron charge density fields to material properties
Pranoy Ray, Kamal Choudhury, Surya R. Kalidindi
This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters (<81K) compared to the benchmarks in current lite…