Artificial Intelligence Algorithm can Learn the Laws of Quantum Mechanics and Speed Up Drug Delivery

Artificial Intelligence can be used to predict molecular wave functions and the electronic properties of molecules. This innovative AI method developed by a team of researchers at the University of Warwick, the Technical University of Berlin and the University of Luxembourg, could be used to speed-up the design of drug molecules or new materials.

Artificial Intelligence and machine learning algorithms are routinely used to predict our purchasing behaviour and to recognise our faces or handwriting. In scientific research, Artificial Intelligence is establishing itself as a crucial tool for scientific discovery.

In Chemistry AI has become instrumental in predicting the outcomes of experiments or simulations of quantum systems. To achieve this, AI needs to be able to systematically incorporate the fundamental laws of physics.

An interdisciplinary team of chemists, physicists, and computer scientists led by the University of Warwick, and including the Technical University of Berlin, and the University of Luxembourg have developed a deep machine learning algorithm that can predict the quantum states of molecules, so-called wave functions, which determine all properties of molecules.

The AI achieves this by learning to solve fundamental equations of quantum mechanics as shown in their paper published in Nature Communications.

Solving these equations in the conventional way requires massive high-performance computing resources (months of computing time) which is typically the bottleneck to the computational design of new purpose-built molecules for medical and industrial applications. The newly developed AI algorithm can supply accurate predictions within seconds on a laptop or mobile phone.

Dr. Reinhard Maurer from the Department of Chemistry at the University of Warwick comments: "This has been a joint three year effort, which required computer science know-how to develop an artificial intelligence algorithm flexible enough to capture the shape and behaviour of wave functions, but also chemistry and physics know-how to process and represent quantum chemical data in a form that is manageable for the algorithm."

The team have been brought together during an interdisciplinary 3-month fellowship program at IPAM (UCLA) on the subject of machine learning in quantum physics.

Prof Dr Klaus Robert-Muller from the Institute of Software Engineering and Theoretical Computer Science at the Technical University of Berlin adds: "This interdisciplinary work is an important progress as it shows that, AI methods can efficiently perform the most difficult aspects of quantum molecular simulations. Within the next few years, AI methods will establish themselves as essential part of the discovery process in computational chemistry and molecular physics."

Professor Dr Alexandre Tkatchenko from the Department of Physics and Materials Research at the University of Luxembourg concludes: "This work enables a new level of compound design where both electronic and structural properties of a molecule can be tuned simultaneously to achieve desired application criteria."

Schütt KT, Gastegger M, Tkatchenko A, Müller KR, Maurer RJ.
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions.
Nat Commun. 2019 Nov 15;10(1):5024. doi: 10.1038/s41467-019-12875-2.

Most Popular Now

MEDICA 2024 + COMPAMED 2024: Adapted Hal…

11 - 14 November 2024, Düsseldorf, Germany. The final preparations for MEDICA 2024 and COMPAMED 2024 in Düsseldorf have begun. A total of more than 5,500 exhibitors from approximately 70 countries...

AI does Not Necessarily Lead to more Eff…

The use of artificial intelligence (AI) in hospitals and patient care is steadily increasing. Especially in specialist areas with a high proportion of imaging, such as radiology, AI has long...

Commission Joins Forces with Venture Cap…

The Commission has launched a Trusted Investors Network bringing together a group of investors ready to co-invest in innovative deep-tech companies in Europe together with the EU. The Union's investment...

Why the NHS is Seeking to Make Media Ser…

Opinion Article by Dean Moody, Healthcare Services Director, Airwave Healthcare. Tim Kelsey and Martha Lane Fox called for WiFi to be made available free of charge throughout the NHS back in...

An AI-Powered Pipeline for Personalized …

Ludwig Cancer Research scientists have developed a full, start-to-finish computational pipeline that integrates multiple molecular and genetic analyses of tumors and the specific molecular targets of T cells and harnesses...

Philips and Medtronic Advocacy Partnersh…

Royal Philips (NYSE: PHG, AEX: PHIA), a global leader in health technology, and Medtronic Neurovascular, a leading innovator in neurovascular therapies, today announced a strategic advocacy partnership. Delivering timely stroke...

Wearable Cameras Allow AI to Detect Medi…

A team of researchers says it has developed the first wearable camera system that, with the help of artificial intelligence (AI), detects potential errors in medication delivery. In a test whose...

AI could Transform How Hospitals Produce…

A pilot study led by researchers at University of California San Diego School of Medicine found that advanced artificial intelligence (AI) could potentially lead to easier, faster and more efficient...

New AI Tool Predicts Protein-Protein Int…

Scientists from Cleveland Clinic and Cornell University have designed a publicly-available software and web database to break down barriers to identifying key protein-protein interactions to treat with medication. The computational tool...

AI for Real-Rime, Patient-Focused Insigh…

A picture may be worth a thousand words, but still... they both have a lot of work to do to catch up to BiomedGPT. Covered recently in the prestigious journal Nature...

Start-Ups will Once Again Have a Starrin…

11 - 14 November 2024, Düsseldorf, Germany. The finalists in the 16th Healthcare Innovation World Cup and the 13th MEDICA START-UP COMPETITION have advanced from around 550 candidates based in 62...

New Research Shows Promise and Limitatio…

Published in JAMA Network Open, a collaborative team of researchers from the University of Minnesota Medical School, Stanford University, Beth Israel Deaconess Medical Center and the University of Virginia studied...