Molecule Model Inference
Predict molecular properties with your trained KERMT model.
Overview
Apply a completed KERMT training job to new molecules. Supply its training job ID and a CSV containing ID and SMILES; measured targets are not required. Predictions inherit the training model's target names and units.
Run Molecule Model Inference on Neurosnap
The Molecule Model Inference online webserver allows anybody with a Neurosnap account to run and access Molecule Model Inference, 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.
| Statistic | Value |
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| Credit Usage Rate | loading... |
| Estimated Total Cost | loading... |
| Runtime Mean | loading... |
| Runtime Median | loading... |
| Runtime Standard Deviation | loading... |
| Runtime 90th Percentile | loading... |
| Runtime Longest | loading... |
API Request
Access Molecule Model Inference 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 Inference 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/ |