Showing cond-mat.mtrl-sciShow all
3 papers · 1 filter
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2025
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…