@bvanessen Request to add two new hyperparameters to the existing LMO Custom Optimization settings:
i) Number of molecule guesses (Nmol). Currently the default prompt uses 10 molecules per iteration. i.e. "Generate up to 10 candidate SMILES containing only C,H,O,N." in the default prompt. This setting would update the prompt to instead say "Generate up to Nmol candidate SMILES", as specified by the user.
ii) Number of iterations (Niter). Currently, the default prompt specifies to "You must stop as soon as you have found 1 valid new molecule with higher than the lead." and "Return the top 1 or repeat steps 2-4 until you have found 3 valid new molecules.". This setting would update the prompt so that it instead specifies to find Niter valid new molecules. The idea here is to let the model keep iterating on the top molecule it found without needing to restart the experiment.
These settings would be great for performing ablation studies and finding the optimal LMO settings. Thanks!
@bvanessen Request to add two new hyperparameters to the existing LMO Custom Optimization settings:
i) Number of molecule guesses (Nmol). Currently the default prompt uses 10 molecules per iteration. i.e. "Generate up to 10 candidate SMILES containing only C,H,O,N." in the default prompt. This setting would update the prompt to instead say "Generate up to Nmol candidate SMILES", as specified by the user.
ii) Number of iterations (Niter). Currently, the default prompt specifies to "You must stop as soon as you have found 1 valid new molecule with higher than the lead." and "Return the top 1 or repeat steps 2-4 until you have found 3 valid new molecules.". This setting would update the prompt so that it instead specifies to find Niter valid new molecules. The idea here is to let the model keep iterating on the top molecule it found without needing to restart the experiment.
These settings would be great for performing ablation studies and finding the optimal LMO settings. Thanks!