8 August 2025, Copenhagen – QunaSys is thrilled to announce that the QuEnAIS Consortium, comprising Cortex Discovery, Fraunhofer ITWM’s High Performance Computing (HPC) department and QunaSys, has been awarded a grant under the EUREKA Applied Quantum Call for a Quantum-Enhanced Drug Discovery Project. This grant will support the development of an innovative computational pipeline that aims to revolutionize drug discovery by combining advanced artificial intelligence (AI) algorithms, HPC techniques, and near-term quantum computing technologies.

The funding is provided by the Danish Innovation Fund and German BMBF.

Breaking New Ground in Computational Drug Design

The QuEnAIS (Quantum-Enhanced AI Synthesizer) project will develop a cutting-edge computational pipeline integrating three key components: a Graph Transformer-based molecule structure generator (AI component) capable of navigating vast chemical spaces, a quantum computing-tailored scoring function (quantum component) for high-accuracy binding affinity predictions, and quantum-classical middleware interface for seamless communication between quantum algorithms and HPC infrastructure.

This integrated pipeline aims to address the computational bottlenecks in traditional drug synthesis methods by leveraging quantum parallelism for electronic structure calculations and machine learning for molecular pattern recognition. The approach will enable researchers to simulate complex biomolecular interactions at unprecedented levels of accuracy while maintaining computational feasibility.

"We are honored to receive this grant, which recognizes the potential of our quantum computing solutions to transform drug discovery", says Erik Stangerup, CEO of QunaSys Europe. “Also, we are looking forward to working with Fraunhofer and Cortex who both bring unique expertise to the project”.

Advancing Beyond Current Limitations

Traditional computational methods for drug discovery face significant limitations in sampling feasible chemical spaces and accurately modeling drug-target interactions. Classical molecular dynamics (MD) simulations struggle with capturing chemical reactivity, while quantum mechanics (QM) approaches are computationally prohibitive for large biomolecular systems.

The QuEnAIS project addresses these challenges by leveraging quantum computing's unique capabilities to simulate complex quantum chemical systems with greater accuracy than classical methods. By implementing dual-resolution quantum-classical descriptions, the project will enable more precise modeling of protein-ligand interactions and reaction mechanisms critical for drug efficacy.

Cross-Border Collaboration for Innovation

This partnership brings together complementary expertise from leading organizations across multiple countries:

• QunaSys: Contributes advanced quantum algorithms for chemistry applications, particularly quantum phase estimation (QPE) with qubitization and tensor hypercontraction (THC) techniques for reducing the computational complexity of electronic structure calculations.
• Cortex Discovery: Provides deep learning technology specialized for the preclinical phase of drug discovery, with expertise in Graph Neural Networks (GNNs) and transformer architectures for molecular property prediction and de novo drug design.
• Fraunhofer ITWM HPC Department: Delivers energy-efficient computing solutions and expertise in hybrid HPC/QC integration, focusing on QM/MM (Quantum Mechanics/Molecular Mechanics) implementations and workflow optimization for large-scale simulations.

Looking Ahead

The QuEnAIS project is expected to make substantial contributions to the quantum computing, AI, and drug discovery communities by demonstrating the advantages obtained from combining these three fields to solve complex scientific problems with high societal relevance.

The collaboration will also build capacities in all partner organizations and provide significant advancements in the quantum and drug design sectors in both Denmark and Germany, contributing to national strategies in both countries.

Project Details

Project Name: QuEnAIS - Quantum-Enhanced AI Synthesizer for Drug Discovery

Funding: Grant from the Innovation Fund Denmark under the EUREKA Applied Quantum Call

Partners: QunaSys, Cortex Discovery, Fraunhofer ITWM HPC Department

Duration: August 2025 to July 2027