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Found 3 papers, 1 papers with code
Distributed Reinforcement Learning for Molecular Design: Antioxidant case
The proposed models are trained with a proprietary antioxidant dataset.
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.
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