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Quantumbind® Platform

The Self-Improving Small Molecule Discovery Platform

QuantumBind® is an integrated discovery platform for small molecules featuring generative AI and machine learning, quantum mechanics, molecular simulations, and GPU computing.
Acellera ACEMD preview code
Generative chemistry

Efficient Small-Molecule Generation

Our chemistry large-language models (LLMs) and reinforcement learning workflows efficiently design small molecules that meet the potency, selectivity, bioavailability, and toxicity requirements, all within desirable chemical spaces. Our models are specially optimized for low-data scenarios.

Learn more about ACEGEN, our reinforcement learning toolkit for generative drug design:

Github Repository | Publication.
Physics-based simulations

High-accuracy Molecular and Quantum Mechanics Simulations

We are world leaders in statistical mechanics and high-performance computing, having developed leading solutions such as ACEMD, OpenMM, and numerous derivative applications. QuantumBind® also features novel neural network-based potentials (NNPs) trained from millions of QM data points, delivering simulations with experimental-level accuracies.
Active Learning

ML-accelerated Discovery

In low-data scenarios, every new data point counts. Our generative predictors improve with every discovery cycle as we feed them tens to thousands of new simulation and experimental data points. With just a few cycles, we can achieve significant efficiency improvements in individual targets.
High-performance Secure COMPUTIng

Your Data is Secure With Us

We manage our own highly secure computing infrastructure, equipped with dozens of top-tier GPUs and large-scale storage and database capabilities. We constantly optimize the infrastructure down to the smallest detail, thus guaranteeing maximum efficiency and security. We are ISO 27001 certified.
Open culture

We Value Openness

Acellera supports an open culture in science and technology, actively contributing to the community with open-source tools. We also maintain PlayMolecule.org, an open-access project with some of our software tools.

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