no code implementations • 3 Dec 2023 • Huanyi Qin, Denis Akhiyarov, Sophie Loehle, Kenneth Chiu, Mauricio Araya-Polo
The proposed models are trained with a proprietary antioxidant dataset.
no code implementations • 6 Nov 2023 • Shehtab Zaman, Denis Akhiyarov, Mauricio Araya-Polo, Kenneth Chiu
Machine learning and especially deep learning has had an increasing impact on molecule and materials design.
1 code implementation • 15 Nov 2022 • Shehtab Zaman, Ethan Ferguson, Cecile Pereira, Denis Akhiyarov, Mauricio Araya-Polo, Kenneth Chiu
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.
no code implementations • 29 Oct 2020 • Shehtab Zaman, Christopher Owen, Kenneth Chiu, Michael Lawler
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers.
no code implementations • 7 Jun 2019 • Angel Beltre, Shehtab Zaman, Kenneth Chiu, Sudhakar Pamidighantam, Xingye Qiao, Madhusudhan Govindaraju
Most codes are not so arbitrary, however, and there has been significant prior research on predicting the run time of applications and workloads.