The Ersilia Model Hub

A free, open-source repository of pre-trained AI/ML models for drug discovery and global health.

Ersilia Code Documentation Browse models

A hundred models in the Ersilia Model Hub

Check the latest additions to the Ersilia Model Hub! We systematically look for AI/ML models and datasets in the scientific literature and incorporate them in our platform.

More models

Install Ersilia

First you need to install the Ersilia CLI in your computer.

Go to Ersilia CLI

Download a model

Using the Ersilia CLI, you can fetch and deploy any model of interest in your computer.

For example, antibiotic activity

Make predictions

Once your model is served, you can simply pass your inputs and get predicted outcomes.

For example, a new drug

Suggest the models or datasets you would like to see in the Ersilia Model Hub or help us improve our open source platform!

Request a model Send feedback Code with us

Automated machine learning for chemistry

AI/ML models can support the decision-making process at every stage of the drug discovery cascade

ZairaChem Code Documentation

ZairaChem, out-of-the-box predictive models

We have developed an automated AI/ML pipeline (Zaira Chem) to facilitate on-demand modelling.

No processing

A data pre-processing module takes care of removing spurious data points, standardise chemical structures, and harmonise inputs and outputs.

Comprehensive molecular representation

We use a comprehensive set of small molecule descriptors, including physicochemical properties, graph-based embeddings, text representations and bioactivity signatures.

State of the art AutoML

We benefit from the latest advances in automated machine learning to provide highly performant models without the need of choosing algorithms and hyperparameters.

Performance reports

Model validations tests are done automatically, and reports are produced to enable quick assessment of the model quality.

Encryption of AI/ML models

ChemXOR allows users to send encrypted queries and protect their IP sensitive molecules while benefiting from AI/ML insights.

ChemXOR code Documentation

Privacy-preserving AI/ML to foster open science in pharmaceutical companies

We've developed a tool to encrypt our AI/ML models in order to encourage pharmaceutical companies to contribute their data to the open domain without compromising their IP. This project has received the support of a Merck BioPharma Speed Grant.

Ersilia

Modelling and encryption tools

We provide ZairaChem, our automated AI/ML tool for chemistry, and ChemXOR, an AI/ML model encryption tool.

Data provider

IP-sensitive datasets

Using ChemXOR & ZairaChem, pharmaceutical companies can train encrypted AI/ML models end-to-end.

Host

Cloud deployment

Models can be hosted in the cloud in their encrypted form. Either the data provider, Ersilia, or a third party can act as model hosts.

User

Protected searches

Users can query models. Privacy of user queries is also ensured by ChemXOR, so that the identity of the queries is not revealed to the host.

All code repositories

Browse a selection of our GitHub repositories to find more about specific projects, read the code and contribute!

GitHub Organisation