Efficient Generation of Conformer Ensembles Using Internal Coordinates and a Generative Directional Graph Convolution Neural Network
E Raush, R Abagyan, M Totrov - Journal of Chemical Theory and …, 2024 - ACS Publications
We present a neural-network-based high-throughput molecular conformer-generation
algorithm. A chemical graph-convolutional network is trained to predict low-energy …
algorithm. A chemical graph-convolutional network is trained to predict low-energy …
Efficient Generation of Conformer Ensembles Using Internal Coordinates and a Generative Directional Graph Convolution Neural Network
E Raush, R Abagyan, M Totrov - Journal of chemical …, 2024 - pubmed.ncbi.nlm.nih.gov
We present a neural-network-based high-throughput molecular conformer-generation
algorithm. A chemical graph-convolutional network is trained to predict low-energy …
algorithm. A chemical graph-convolutional network is trained to predict low-energy …
Efficient Generation of Conformer Ensembles Using Internal Coordinates and a Generative Directional Graph Convolution Neural Network.
E Raush, R Abagyan, M Totrov - Journal of Chemical Theory and …, 2024 - europepmc.org
We present a neural-network-based high-throughput molecular conformer-generation
algorithm. A chemical graph-convolutional network is trained to predict low-energy …
algorithm. A chemical graph-convolutional network is trained to predict low-energy …