RESEARCH PAPER · ChemRxiv · 2021
Graph Neural Networks for Predicting Chemical Reaction Performance
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Recent Applications of Machine Learning in Molecular Property and Chemical Reaction Outcome Predictions
The Journal of Physical Chemistry A · 2023-09-28
Shilpa Shilpa, Gargee Kashyap, Raghavan B. Sunoj
Read original paper ↗ ·Python tools for structural tasks in chemistry
Molecular Diversity · 2024-05-14
Fedor V. Ryzhkov, Yuliya Evgenievna Ryzhkova, Michaïl N. Elinson
Read original paper ↗ ·A simple yet effective approach for predicting disease spread using mathematically-inspired diffusion-informed neural networks
Scientific Reports · 2025-04-29
ByeongChang Jeong, Yeon Ju Lee, Cheol E. Han
Read original paper ↗ ·Density of States Prediction by a Metric-Optimized Equivariant Graph Neural Network
Chemistry of Materials · 2025-08-15
Jiayang Xie, Zhihao Zhang, Xiaoming Cao
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