Molecule Model Fine-Tuning
Fine-tune KERMT v2 for custom molecular property prediction.
Overview
Learn one or several molecular properties from measured SMILES datasets using NVIDIA KERMT v2. Choose regression or binary classification for all targets. Returns a validation-selected model, held-out predictions, metrics, and training history. At least 300 available compute credits are required. Jobs are limited to six hours; training time and credit use depend on dataset size and settings.
Run Molecule Model Fine-Tuning on Neurosnap
The Molecule Model Fine-Tuning online webserver allows anybody with a Neurosnap account to run and access Molecule Model Fine-Tuning, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Uses the pretrained KERMT v2 molecular graph encoder.
- Supports multiple regression targets or multiple binary classification targets, with missing measurements.
- Reuses target scaling and molecular graph processing for downstream inference.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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| Credit Usage Rate | loading... |
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| Runtime Mean | loading... |
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| Runtime Standard Deviation | loading... |
| Runtime 90th Percentile | loading... |
| Runtime Longest | loading... |
API Request
Access Molecule Model Fine-Tuning using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using Molecule Model Fine-Tuning in publications or research outputs.
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Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction. https://arxiv.org/abs/2510.12719 |
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Contrastive KERMT. https://arxiv.org/abs/2606.11508 |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |