Accelerating the Development of New Molecules - Promethium to Empower ML Models for Drug Discovery Using NVIDIA Quantum Cloud

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Mar 18, 2024, 18:00 ET

PALO ALTO, Calif., March 18, 2024 /PRNewswire/ -- QC Ware, makers of Promethium, a quantum-inspired, molecular discovery platform, announced today it is leveraging NVIDIA Quantum Cloud to accelerate drug discovery by providing AI platforms with the ability to generate highly accurate training data on large, complex molecules faster than ever before, aiming to redefine the landscape of in silico molecular simulation. These are critical problems that will be accelerated by future quantum computers, but today are best solved by advanced methods on GPUs. This will enable molecular AI platforms to train better ML models, ultimately helping pharmaceutical companies find quality drug candidates more quickly.

NVIDIA Quantum Cloud is a microservice that lets users for the first time build and test in the cloud new quantum algorithms and applications, including powerful simulators and tools for hybrid quantum-classical programming.

"Promethium is helping steer the future of drug discovery and this latest work with NVIDIA signifies our commitment to advancing pharmaceutical research and underscores the importance of technological innovation in the quest for groundbreaking solutions to some of the most challenging medicinal problems of modern times," said Paul Baines, VP of Product & Engineering, at QC Ware.

ML models are already playing a large role in drug discovery, accelerating the ability to find new and promising candidates for clinical trials over historical methods. With an abundance of these ML models coming into play, one of the main challenges that research leaders face is determining the quality of the models they are using. Typically, the best ML models are trained on the best data. This has created a need for large amounts of extremely high-quality data.

The molecular data that currently exists is limited in scale, scope, and application. To build the best general-purpose ML model, or to customize an ML model for a specific purpose, lots of data must be generated — and fast. Promethium is on a journey to generate the highest-quality data faster than it's ever been done. AI platforms for drug discovery are already taking advantage of these benefits. One example is a venture-backed start-up using Promethium to create highly accurate data, very quickly, and at scale.

"For representative systems we currently run today, Promethium is 30 times faster than our current toolsets," says the startup's CTO. "This means that we can generate high-quality training data faster, leading to extremely accurate ML models for researchers to use. The result? Truly transformative ML models that will unlock massive amounts of value for pharmaceutical companies."

Additionally, this type of data has yet to be created at scale for larger molecules. This was primarily due to how computationally intensive it was to create accurate data for molecular modeling. This limitation kept ML models from accurately predicting properties of larger molecules. Promethium's breakthrough software, combined with NVIDIA's state-of-the-art GPUs and cloud scalability, has unlocked the ability to create training data for large, complex molecules that will fuel the advanced capabilities of innovative AI platforms.

"Quantum computing has the potential to transform drug discovery," said Tim Costa, Director of HPC and Quantum at NVIDIA. "Promethium is using NVIDIA Quantum Cloud to rapidly generate training data on large, complex molecules, enabling better machine learning models that will help pharmaceutical companies find drug candidates more quickly."

Leaders in the pharmaceutical industry are already taking advantage of AI as a force multiplier in the drug discovery race. Not only is it helping them ‌hone in on more promising candidates more quickly, but it's also creating a new benchmark for efficiency in R&D spend. Companies that are able to wield this technology effectively will be poised to achieve or better maintain industry dominance in the new age of drug discovery.

About QC Ware

Promethium is a quantum chemistry SaaS platform developed by QC Ware, a quantum and classical computing software and services company focused on delivering enterprise value through cutting-edge computational technology. With specialization in machine learning and chemistry simulation applications, QC Ware develops software for both near-term quantum and state-of-the-art classical computing hardware. QC Ware's team is composed of some of the industry's foremost experts in quantum and classical computing. QC Ware is headquartered in Palo Alto, California, and supports its European customers through its subsidiary in Paris and customers in Asia through its business development office in Tokyo, Japan.

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SOURCE QC Ware Corp.