Sold by: NeopolyÂ
Overview
The Neopoly Formulation Algorithm trains a Hierarchical Graph Network (HGN) within a joint embedding predictive architecture to learn molecular representations that contain structural information. Its training trajectory is guided by causal representation learning to ensure that the representation for each chemical in a formulation can be used to build a structural causal model for the formulation. The causal mechanisms between representations, ratios, and properties are governed by functional equations so you can predict your formulation properties and optimize its chemical constituents and ratios.
Highlights
- Deploy the HGN encoder model to embed each chemical in your formulation into a representation of fixed dimensionality.
- Deploy the structural causal model to predict the properties of your formulation given the chemical constituents and their ratios.
- Optimize your formulation by simulating results with different chemical constituents and ratios.
Details
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Pricing
Pricing is based on actual usage, with charges varying according to how much you consume. Subscriptions have no end date and may be canceled any time.
Additional AWS infrastructure costs may apply. Use the AWS Pricing Calculator to estimate your infrastructure costs.
Dimension | Description | Cost/host/hour |
|---|---|---|
ml.r5.8xlarge Training Recommended | Algorithm training on the ml.r5.8xlarge instance type | $0.00 |
ml.r7i.8xlarge Inference (Real-Time) Recommended | Model inference on the ml.r7i.8xlarge instance type, real-time mode | $0.00 |
ml.r7i.8xlarge Inference (Batch) Recommended | Model inference on the ml.r7i.8xlarge instance type, batch mode | $0.00 |
ml.p3.8xlarge Training | Algorithm training on the ml.p3.8xlarge instance type | $0.00 |
ml.m5.4xlarge Training | Algorithm training on the ml.m5.4xlarge instance type | $0.00 |
ml.p2.8xlarge Training | Algorithm training on the ml.p2.8xlarge instance type | $0.00 |
ml.p3.8xlarge Inference (Real-Time) | Model inference on the ml.p3.8xlarge instance type, real-time mode | $0.00 |
ml.m5.4xlarge Inference (Real-Time) | Model inference on the ml.m5.4xlarge instance type, real-time mode | $0.00 |
ml.p2.8xlarge Inference (Real-Time) | Model inference on the ml.p2.8xlarge instance type, real-time mode | $0.00 |
ml.p3.8xlarge Inference (Batch) | Model inference on the ml.p3.8xlarge instance type, batch mode | $0.00 |
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Delivery details
Amazon SageMaker algorithm
An Amazon SageMaker algorithm is a machine learning model that requires your training data to make predictions. Use the included training algorithm to generate your unique model artifact. Then deploy the model on Amazon SageMaker for real-time inference or batch processing. Amazon SageMaker is a fully managed platform for building, training, and deploying machine learning models at scale.
Deploy the model on Amazon SageMaker AI using the following options:
Version release notes
Trained against the Self-Emulsifying Drug Delivery Systems (SEDDS) dataset Base architecture for hierarchical graph network: num_formulation = 4; emb_dim = 8; gnn_layers = 6; gnn_type = gin; JK = concat
Additional details
Inputs
- Summary
Prepare "transform/" data directory for inferencing
data/ training/ transform/ transform_test.csv
- Input MIME type
- text/csv
https://github.com/neopolyai/formulation/blob/main/data/transform/transform_test.csv
https://github.com/neopolyai/formulation/blob/main/data/transform/transform_test.csv
Input data descriptions
The following table describes supported input data fields for real-time inference and batch transform.
Field name | Description | Constraints | Required |
|---|---|---|---|
API_smiles | Each row should contain the molecular SMILES string of the drug (API), cosolvent, surfactant, and oil used in the formulation. Leave the cell blank if the constituent is absent from the formulation.
Each row should also contain the ratios or proportions of each chemical constituent in the formulation. | Type: FreeText | Yes |
cosolvent_smiles | Each row should contain the molecular SMILES string of the drug (API), cosolvent, surfactant, and oil used in the formulation. Leave the cell blank if the constituent is absent from the formulation.
Each row should also contain the ratios or proportions of each chemical constituent in the formulation. | Type: FreeText | Yes |
surfactant_smiles | Each row should contain the molecular SMILES string of the drug (API), cosolvent, surfactant, and oil used in the formulation. Leave the cell blank if the constituent is absent from the formulation.
Each row should also contain the ratios or proportions of each chemical constituent in the formulation. | Type: FreeText | Yes |
oil_smiles | Each row should contain the molecular SMILES string of the drug (API), cosolvent, surfactant, and oil used in the formulation. Leave the cell blank if the constituent is absent from the formulation.
Each row should also contain the ratios or proportions of each chemical constituent in the formulation. | Type: FreeText | Yes |
API_prop | Each row should contain the molecular SMILES string of the drug (API), cosolvent, surfactant, and oil used in the formulation. Leave the cell blank if the constituent is absent from the formulation.
Each row should also contain the ratios or proportions of each chemical constituent in the formulation. | Type: FreeText | Yes |
cosolvent_prop | Each row should contain the molecular SMILES string of the drug (API), cosolvent, surfactant, and oil used in the formulation. Leave the cell blank if the constituent is absent from the formulation.
Each row should also contain the ratios or proportions of each chemical constituent in the formulation. | Type: FreeText | Yes |
surfactant_prop | Each row should contain the molecular SMILES string of the drug (API), cosolvent, surfactant, and oil used in the formulation. Leave the cell blank if the constituent is absent from the formulation.
Each row should also contain the ratios or proportions of each chemical constituent in the formulation. | Type: FreeText | Yes |
oil_prop | Each row should contain the molecular SMILES string of the drug (API), cosolvent, surfactant, and oil used in the formulation. Leave the cell blank if the constituent is absent from the formulation.
Each row should also contain the ratios or proportions of each chemical constituent in the formulation. | Type: FreeText | Yes |
Resources
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Support
Vendor support
Customize the Neopoly algorithm for your use case; reach out to us at hello@neopolyai.comÂ
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