Generative Model and Property Prediction Pipeline

implementationChallenge

Prompt Content

Design and implement a pipeline that combines a generative AI model for proposing novel molecular structures with predictive models for UV absorption, photostability, and preliminary toxicity. Detail your choice of generative model (e.g., GNN-based, VAE, or fine-tuned Transformer for SMILES) and how it will be trained. Explain how Optuna will be integrated to optimize multiple objective functions (e.g., maximize UV absorption, minimize toxicity, maximize photostability) for the generated molecules. Provide pseudocode or architectural diagrams.

Try this prompt

Open the workspace to execute this prompt with free credits, or use your own API keys for unlimited usage.

Usage Tips

Copy the prompt and paste it into your preferred AI tool (Claude, ChatGPT, Gemini)

Customize placeholder values with your specific requirements and context

For best results, provide clear examples and test different variations