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Primeur weekly 2017-12-18

Exascale supercomputing

Mont-Blanc 2020 project will pave the way to a European scalable, modular and power efficient High Performance Computing processor ...

A supercomputer will discover our future medicines ...

Quantum computing

Jülich Supercomputing Centre to achieve world record: Quantum computer with 46 qubits simulated ...

DENSO and Toyota Tsusho to conduct a test applying a quantum computer to analyze IoT data with a commercial application ...

IBM announces collaboration with Fortune 500 companies, academic institutions and national research labs to accelerate quantum computing ...

Complete design of a silicon quantum computer chip unveiled ...

Error-free into the quantum computer age ...

Quantum memory with record-breaking capacity based on laser-cooled atoms ...

Physicists from Konstanz, Princeton and Maryland create a stable quantum gate as a basic element for the quantum computer ...

Physicists say rare earth metals could help quantum computers communicate ...

Focus on Europe

Lenovo and Intel to deliver powerful, energy-efficient SuperMUC-NG, next generation supercomputer at Leibniz Supercomputing Centre ...

North Rhine-Westphalia supports expansion of German national supercomputer infrastructure ...

ISC 2018 and PASC18 Conferences to announce partnership ...

Hardware

Intersect360 Research invites to participate in tenth HPC budget map survey ...

BP supercomputer now world's most powerful for commercial research ...

MareNostrum 4, chosen as the most beautiful data centre in the world ...

NCI welcomes $70 million investment in HPC capability ...

Applications

Physicists win supercomputing time to study fusion and the cosmos ...

Artificial intelligence helps accelerate progress toward efficient fusion reactions ...

Johns Hopkins scientists chart how brain signals connect to neurons ...

Artificial Intelligence and supercomputers to help alleviate urban traffic problems ...

ESnet's Petascale DTN project speeds up data transfers between leading HPC centres ...

A computer system needing less time and memory to simulate mechanical systems ...

Drug discovery could accelerate hugely with Machine Learning ...

The Cloud

Murex to offer MX.3 risk, trading and post-trade solutions on the AWS Cloud ...

Fujitsu develops WAN acceleration technology utilizing FPGA accelerators ...

Meituan.com selects Mellanox interconnect solutions to accelerate its artificial intelligence, Big Data and Cloud data centres ...

Mellanox interconnect solutions accelerate Tencent Cloud high-performance computing and artificial intelligence infrastructure ...

Drug discovery could accelerate hugely with Machine Learning


Dr. James Kermode, University of Warwick.
14 Dec 2017 Warwick - Drug discovery could be significantly accelerated thanks to a new high precision machine-learning model, developed by an international collaboration of researchers, including the University of Warwick.

The algorithm - partly devised by Dr. James Kermode from Warwick's School of Engineering - can accurately predict the interactions between a protein and a drug molecule based on a handful of reference experiments or simulations.

Using just a few training references, it can predict whether or not a candidate drug molecule will bind to a target protein with 99% accuracy.

This is equivalent to predicting with near-certainty the activity of hundreds of compounds after actually testing them - by running only a couple dozen tests. The new method could accelerate the screening of candidate molecules thousands of times over.

The algorithm can also tackle materials-science problems such as modelling the subtle properties of silicon surfaces, and promises to revolutionise materials and chemical modelling - giving insight into the nature of intermolecular forces.

The approach, developed by scientists at the University of Warwick, the École polytechnique Fédérale de Lausanne's Laboratory of Computational Science and Modelling, the University of Cambridge, the UK Science and Technology Facilities Council and the U.S. Naval Research Laboratory, can also identify which parts of the molecules are crucial for the interaction.

Dr. James Kermode, from the University of Warwick’s Warwick Centre for Predictive Modelling and the School of Engineering, commented on the research: "This work is exciting because it provides a general-purpose machine learning approach that is applicable both to materials and molecules. The research is expected to lead to a significant increase in the accuracy and transferability of models used for drug design and to describe the mechanical properties of materials."

The design of this algorithm, which combines local information from the neighbourhood of each atom in a structure, makes it applicable across many different classes of chemical, materials science, and biochemical problems.

The approach is remarkably successful in predicting the stability of organic molecules, as well as the subtle energy balance governing the silicon structures crucial for micro-electronic applications, and does so at a tiny fraction of the computational effort involved in a quantum mechanical calculation.

The research illustrates how chemical and materials discovery is now benefiting from the Machine Learning and Artificial Intelligence approaches that already underlie technologies from self-driving cars to go-playing bots and automated medical diagnostics.

New algorithms allow us to predict the behaviour of new materials and molecules with great accuracy and little computational effort, saving time and money in the process.

"Machine Learning Unifies the Modelling of Materials and Molecules" is published inScience Advances. The authors of the paper are Albert P. Bartók, Sandip De, Carl Poelking, Noam Bernstein, James R. Kermode, Gábor Csányi and Michele Ceriotti. The research received funding from the Engineering and Physical Sciences Research Council.

Source: University of Warwick

Back to Table of contents

Primeur weekly 2017-12-18

Exascale supercomputing

Mont-Blanc 2020 project will pave the way to a European scalable, modular and power efficient High Performance Computing processor ...

A supercomputer will discover our future medicines ...

Quantum computing

Jülich Supercomputing Centre to achieve world record: Quantum computer with 46 qubits simulated ...

DENSO and Toyota Tsusho to conduct a test applying a quantum computer to analyze IoT data with a commercial application ...

IBM announces collaboration with Fortune 500 companies, academic institutions and national research labs to accelerate quantum computing ...

Complete design of a silicon quantum computer chip unveiled ...

Error-free into the quantum computer age ...

Quantum memory with record-breaking capacity based on laser-cooled atoms ...

Physicists from Konstanz, Princeton and Maryland create a stable quantum gate as a basic element for the quantum computer ...

Physicists say rare earth metals could help quantum computers communicate ...

Focus on Europe

Lenovo and Intel to deliver powerful, energy-efficient SuperMUC-NG, next generation supercomputer at Leibniz Supercomputing Centre ...

North Rhine-Westphalia supports expansion of German national supercomputer infrastructure ...

ISC 2018 and PASC18 Conferences to announce partnership ...

Hardware

Intersect360 Research invites to participate in tenth HPC budget map survey ...

BP supercomputer now world's most powerful for commercial research ...

MareNostrum 4, chosen as the most beautiful data centre in the world ...

NCI welcomes $70 million investment in HPC capability ...

Applications

Physicists win supercomputing time to study fusion and the cosmos ...

Artificial intelligence helps accelerate progress toward efficient fusion reactions ...

Johns Hopkins scientists chart how brain signals connect to neurons ...

Artificial Intelligence and supercomputers to help alleviate urban traffic problems ...

ESnet's Petascale DTN project speeds up data transfers between leading HPC centres ...

A computer system needing less time and memory to simulate mechanical systems ...

Drug discovery could accelerate hugely with Machine Learning ...

The Cloud

Murex to offer MX.3 risk, trading and post-trade solutions on the AWS Cloud ...

Fujitsu develops WAN acceleration technology utilizing FPGA accelerators ...

Meituan.com selects Mellanox interconnect solutions to accelerate its artificial intelligence, Big Data and Cloud data centres ...

Mellanox interconnect solutions accelerate Tencent Cloud high-performance computing and artificial intelligence infrastructure ...