Linux / amd64
This container deploys MegaMolBART model for inferencing. MegaMolBART is a model that understands chemistry and can be used for a variety of cheminformatics applications in drug discovery. The embeddings from its encoder can be used as features for predictive models. Alternatively, the encoder and decoder can be used together to generate novel molecules by sampling the model's embedding space.
The MegaMolBART container is assembled with the prerequisite software for training NeMo-MegaMolBART and performing inference using a pre-trained model.
MegaMolBART v0.2 container encloses all prerequisites for training and inference. Please follow these steps to start MegaMolBART container for inference.
# For Docker version 19.03 or later docker run \ --gpus all \ --rm \ -p 8888:8888 \ nvcr.io/nvidia/clara/megamolbart:0.2.0 # For Docker version 19.02 or older docker run \ --runtime nvidia \ --rm \ -p 8888:8888 \ nvcr.io/nvidia/clara/megamolbart:0.2.0
By pulling and using the container, you accept the terms and conditions of Apache 2.0 license