Search Results for author:
Found 4 papers, 1 papers with code
STRIDE: Structure-guided Generation for Inverse Design of Molecules
Machine learning and especially deep learning has had an increasing impact on molecule and materials design.
ParticleGrid: Enabling Deep Learning using 3D Representation of Materials
We propose $\textit{ParticleGrid}$, a SIMD-optimized library for 3D structures, that is designed for deep learning applications and to seamlessly integrate with deep learning frameworks.
Graph Neural Network for Metal Organic Framework Potential Energy Approximation
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers.
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway
Most codes are not so arbitrary, however, and there has been significant prior research on predicting the run time of applications and workloads.
Cannot find the paper you are looking for? You can
Submit a new open access paper.
