How to use Molecule Model Inference Online

Predict molecular properties with your trained KERMT model.

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.

How Molecule Model Inference Works

Choose a completed Molecule Model Fine-Tuning version 1.0 job your account can access. Upload a CSV with unique ID and SMILES columns. predictions.csv returns each molecule's property estimates or binary predictions and positive-class probabilities. Classification uses a threshold of 0.5; probabilities are uncalibrated. Predictions on chemistry outside the training distribution may be unreliable.

What is Neurosnap?

Neurosnap is the leading platform for bioinformatics and computational science focused on expanding access to powerful modeling and simulation tools. Because many state-of-the-art machine learning systems remain complex to install, configure, and scale, Neurosnap offers a clean, browser-based workspace that removes the burden of infrastructure management, dependency conflicts, and command-line tooling.

Built for biologists, chemists, and cross-disciplinary scientists, the platform enables advanced computational workflows without requiring expertise in software engineering or cloud architecture. Researchers can launch analyses through an intuitive interface, connect programmatically through a comprehensive API, and rely on automated resource management to scale workloads efficiently. By taking care of the underlying compute and operational complexity, Neurosnap allows teams to devote their energy to scientific progress and faster iteration. Security and data protection remain foundational principles, with clear safeguards outlined in our Terms of Use and Privacy Policy to ensure your work stays protected.

Advancing Discovery with Molecule Model Inference on Neurosnap

Using Molecule Model Inference on Neurosnap could drastically accelerate .

How to Use Molecule Model Inference on Neurosnap

To harness the capabilities of Molecule Model Inference, researchers can follow this streamlined workflow within Neurosnap:

Access Neurosnap: Start by logging in to the Neurosnap website.
Select Tool: From the list of available tools, choose Molecule Model Inference.
Provide Inputs: Provide all the inputs specified within the submission panel and optionally configure the tool as desired.
Run Tool: Submit the Molecule Model Inference job and Neurosnap will execute it in the cloud, automatically notifying you as soon as your results are ready.
Review Output: Explore your results through rich visualizations, including figures, plots, and interactive views designed to help you analyze findings with clarity and confidence.

Citations

Please cite the original work when using Molecule Model Inference in publications or research outputs.

Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction. https://arxiv.org/abs/2510.12719

Contrastive KERMT. https://arxiv.org/abs/2606.11508

Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/

Similar Services

Explore related tools that support similar research workflows:

Molecule Model Fine-Tuning

Admetica

ChemBounce

Permeability and Efflux Prediction

Proudly supporting 50,000+ scientists worldwide, including 7,000+ leading biotech and global biopharma organizations.