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Primeur weekly 2018-04-03

Quantum computing

Putting quantum scientists in the driver's seat ...

Focus on Europe

Tuesday and Wednesday keynotes announced for ISC 2018 ...

PRACE SHAPE 7th Call for Applications opens from 3 April to 1 June 2018 ...

Cray commissioned to deliver FPGA-accelerated supercomputer to Paderborn University ...

Developing the technology for future smart cities and autonomous cars ...

Philips Research-led big data consortium receives EU funding to improve healthcare outcomes ...

Middleware

Bright partners with Bechtle to offer infrastructure management solutions to French customer base ...

The Linux Foundation and open source community members launch LF Deep Learning to drive open source growth in AI ...

Hardware

NVIDIA boosts world's leading deep learning computing platform, bringing 10x performance gain in six months ...

NVIDIA expands its deep learning inference capabilities for hyperscale data centres ...

DDN Storage announces groundbreaking 33GB/s performance to NVIDIA DGX servers to accelerate machine learning and AI initiatives ...

DDN and SQream partner to deliver the world's fastest Big Data analytics and enterprise business intelligence acceleration at massive scale ...

DDN Storage helps Standard Cognition revolutionize the consumer shopping experience with fully autonomous check-out ...

Supermicro's new scale-up artificial intelligence and machine learning systems with 8 NVIDIA Tesla V100 with NVLink GPUs deliver superior performance and system density ...

NVIDIA reinvents the workstation with real-time ray tracing ...

Penguin Computing receives Americas 2017 NVIDIA Partner Network High Performance Computing Partner of the Year Award ...

Molecular basis of neural memory - reviewing 'neuro-mimetic' technologies ...

Asperitas and Boston announce Immersed Computing partnership ...

NVIDIA and Arm partner to bring deep learning to billions of IoT devices ...

Applications

ANSYS to acquire optical simulation leader OPTIS ...

NCSA's Donna Cox wins 2018 Innovation Transfer Award ...

The future of photonics using quantum dots ...

Chemical synthesis with artificial intelligence: Researchers develop new computer method ...

Hong Kong Polytechnic University and Australian partners jointly launch impactful research on blockchain technologies ...

New Cray artificial intelligence offerings designed to accelerate customers' AI from pilot to production ...

Overcoming a battery's fatal flaw ...

The Cloud

DDN named Data Centre Platform partner of the year at Intel Technology Partner Awards, recognizing its market leadership at scale ...

Oracle redefines the Cloud database category with world's first autonomous database ...

The Linux Foundation announces expanded industry commitment to Akraino Edge Stack ...

OpenContrail is now "Tungsten Fabric" and completes move to The Linux Foundation ...

Chemical synthesis with artificial intelligence: Researchers develop new computer method

29 Mar 2018 Münster - In 1996, when a computer won a match against the then reigning world chess champion Garry Kasparov, it was nothing short of a sensation. After this breakthrough in the world of chess, the board game Go was long considered to be a bastion reserved for human players due to its complexity. Nowadays, however, the world's best players no longer have any chance of winning against the "AlphaGo" software. The recipe for the success of this computer programme is made possible through a combination of the so-called Monte Carlo Tree Search and deep neural networks based on machine learning and artificial intelligence. A team of researchers from the University of Muenster in Germany has now demonstrated that this combination is extremely well suited to planning chemical syntheses - so-called retrosyntheses - with unprecedented efficiency. The study has been published in the current issue of theNaturejournal.

Marwin Segler, the lead author of the study, put it in a nutshell: "Retrosynthesis is the ultimate discipline in organic chemistry. Chemists need years to master it - just like with chess or Go. In addition to straightforward expertise, you also need a goodly portion of intuition and creativity for it. So far, everyone assumed that computers couldn't keep up without experts programming in tens of thousands of rules by hand. What we have shown is that the machine can, by itself, learn the rules and their applications from the literature available."

Retrosynthesis is the standard method for designing the production of chemical compounds. The principle is that, going backwards mentally, the compound is broken down into ever smaller components until the basic components have been obtained. This analysis provides the "cooking recipe", which is then used for working "forwards" in the laboratory to produce the target molecule, proceeding from the starting materials. Although easy in theory, the process presents difficulties in practice. "Just like in chess, in every step or move you've got variety of possibilities to choose from", stated Marwin Segler. "In chemistry, however, there are orders of magnitude more possible moves than in chess, and the problem is much more complex."

This is where the new method comes into play, linking up the deep neural networks with the Monte Carlo Tree Search - a constellation which is so promising that currently a large number of researchers from a variety of disciplines are working on it. The Monte Carlo Tree Search is a method for assessing moves in a game. At every move, the computer simulates numerous variants, for example how a game of chess might end. The most promising move is then selected.

In a similar way, the computer now looks for the best possible "moves" for the chemical synthesis. It is also able to learn by using deep neural networks. To this end, the computer draws on all the chemical literature ever published, which describes almost 12 million chemical reactions. Mike Preuss, an information systems specialist and co-author of the study, summarized it as follows, in a somewhat simplified way: "The deep neural networks are used for predicting which reactions are possible with a certain molecule. Using the Monte Carlo Tree Search, the computer can test whether the reactions predicted really do lead to the target molecule."

The idea of using computers to plan syntheses isn't new. "The idea is actually about 60 years old", stated Marwin Segler. "People thought it would be enough, as in the case of chess, to enter a large number of rules into the computer. But that didn't work. Chemistry is very complex and, in contrast to chess or Go, it can't be grasped purely logically using simple rules. Added to this is the fact that the number of publications with new reactions doubles every ten years or so. Neither chemists nor programmers can keep up with that. We need the help of an 'intelligent' computer." The new method is about 30 times faster than conventional programmes for planning syntheses and it finds potential synthesis routes for twice as many molecules.

In a double blind AB test, the Muenster researchers found that chemists consider these computer-generated synthesis routes to be just as good as existing tried-and-tested ones. "We hope that, using our method, chemists will not have to try out so much in the lab", Marwin Segler added, "and that as a result, and using fewer resources, they will be able to produce the compounds which make our high standard of living possible."

The work received funding from the German Research Foundation as part of Collaborative Research Centre 858, "Synergetic Effects in Chemistry".

Marwin Segler and Prof. Mark Waller, both chemists, carried out the study together with Dr. Mike Preuss, a business information specialist, at the University of Muenster. Marwin Segler is a doctoral student at the Institute of Organic Chemistry, and Waller now works at the University of Shanghai in China. Mike Preuss is a post-doc at the Institute of Business Information and is an expert on artificial intelligence.

Marwin H.S. Segler, Mike Preuss and Mark P. Waller are the authors of the paper titled " Planning Chemical Syntheses with Deep Neural Networks and Symbolic AI ". It was published inNature, volume 555, pages 604-610, on 29 March 2018 - doi:10.1038/nature25978.

Source: University of Münster

Back to Table of contents

Primeur weekly 2018-04-03

Quantum computing

Putting quantum scientists in the driver's seat ...

Focus on Europe

Tuesday and Wednesday keynotes announced for ISC 2018 ...

PRACE SHAPE 7th Call for Applications opens from 3 April to 1 June 2018 ...

Cray commissioned to deliver FPGA-accelerated supercomputer to Paderborn University ...

Developing the technology for future smart cities and autonomous cars ...

Philips Research-led big data consortium receives EU funding to improve healthcare outcomes ...

Middleware

Bright partners with Bechtle to offer infrastructure management solutions to French customer base ...

The Linux Foundation and open source community members launch LF Deep Learning to drive open source growth in AI ...

Hardware

NVIDIA boosts world's leading deep learning computing platform, bringing 10x performance gain in six months ...

NVIDIA expands its deep learning inference capabilities for hyperscale data centres ...

DDN Storage announces groundbreaking 33GB/s performance to NVIDIA DGX servers to accelerate machine learning and AI initiatives ...

DDN and SQream partner to deliver the world's fastest Big Data analytics and enterprise business intelligence acceleration at massive scale ...

DDN Storage helps Standard Cognition revolutionize the consumer shopping experience with fully autonomous check-out ...

Supermicro's new scale-up artificial intelligence and machine learning systems with 8 NVIDIA Tesla V100 with NVLink GPUs deliver superior performance and system density ...

NVIDIA reinvents the workstation with real-time ray tracing ...

Penguin Computing receives Americas 2017 NVIDIA Partner Network High Performance Computing Partner of the Year Award ...

Molecular basis of neural memory - reviewing 'neuro-mimetic' technologies ...

Asperitas and Boston announce Immersed Computing partnership ...

NVIDIA and Arm partner to bring deep learning to billions of IoT devices ...

Applications

ANSYS to acquire optical simulation leader OPTIS ...

NCSA's Donna Cox wins 2018 Innovation Transfer Award ...

The future of photonics using quantum dots ...

Chemical synthesis with artificial intelligence: Researchers develop new computer method ...

Hong Kong Polytechnic University and Australian partners jointly launch impactful research on blockchain technologies ...

New Cray artificial intelligence offerings designed to accelerate customers' AI from pilot to production ...

Overcoming a battery's fatal flaw ...

The Cloud

DDN named Data Centre Platform partner of the year at Intel Technology Partner Awards, recognizing its market leadership at scale ...

Oracle redefines the Cloud database category with world's first autonomous database ...

The Linux Foundation announces expanded industry commitment to Akraino Edge Stack ...

OpenContrail is now "Tungsten Fabric" and completes move to The Linux Foundation ...