PAI Generator

Access Pending AI's high-throughput Molecule Generator models

Pending AI's Molecule Generator capability is designed to yield high-throughput novel and diverse molecule sampling ideal for expanding into untouched chemical spaces rapidly. The service provides a simple integration for dedicated AI inference with one of Pending AI's innovative generative models.

See the capability page for more information:

Generative AI

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Workflow Summary

Access to Pending AI's Molecule Generator models simplifies the workflow in drug discover pipelines for branching into different chemical spaces for targeted or broad molecular distributions. Building large-scale compound libraries is made possible through repeatedly requesting samples from a generative model when specifying an id.

See the available Guides for more implementation possibilities when integrating with existing drug discovery pipelines.

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Frequently Asked Questions

Q: How do I decide which model to use?

A: Refer to the capability page for a detailed breakdown of each model's strengths. Consider the optimal model based on the primary metric for the intended purpose. Otherwise, any model is generally favourable for sampling drug-like novel and diverse molecules.

Q: How many molecules can I generate in one request?

A: Sampling is rate limited by Pending AI servers to prevent excessive content transferred in one request. Multiple smaller samples are made when specifying a number of molecules. The API limits requests at 2000 molecules to speed up individual responses and compressing results but there is no limit to how many times you can sample molecules from any given model.

Q: What does it mean if a model status is offline or error?

A: Since inference models require expensive resource requirements and can have many people request molecules simultaneously, under certain conditions a model may be unavailable and set as offline. When an unexpected error occurs for the PAI Generator service, the model is given an error status instead. Otherwise it will be labelled as online.

Q: Can there be duplicate SMILES returned when sampling?

A: Within a given sample request no duplicates are returned. It should be considered that when generating molecules from the same model the chemical space captured by the AI embedding architecture is not infinite and there is always a possibility (although highly unlikely).