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OTI Lumionics: Accelerating materials design with Azure Quantum

Whether you’ve noticed or not, you probably spend at least some part of your day staring into an OLED (organic LED) display, as they are found in smartphones, tablets, televisions, and computer monitors, to name just a few applications. OLED displays use organic carbon-based molecules to generate light of different colors under an applied electrical current.

Breakthroughs in displays, and most other technological fields, can be traced back to advances in materials science that enable the discovery of advanced materials with unique properties. However, designing new materials with specific desired attributes is extremely difficult because small changes in the structure of atoms that make up a material can dramatically influence its properties.

Computational chemistry simulations can help accelerate the design of new materials, by providing a better understanding of these structure-property relationships. These simulations pose a huge computational challenge because of the complexity of simulating the characteristics of quantum physics, which governs the interactions between atoms, but we now have the compute power to solve some problems that previously seemed intractable on classical hardware, leading to breakthroughs in new materials discovery.

OTI Lumionics has developed a fast materials design approach, tailored to OLEDs and other electronic materials, that consists of a combination of machine learning techniques, computational chemistry simulations, optimization, rapid synthesis, and closed-loop feedback from testing of new materials in pilot production. They work with the largest electronics companies in the world to design new materials that are mass-production ready, enabling the next generation of exciting consumer electronics.

One application of OTI Lumionics materials, that has been designed using this approach, is in transparent displays, which will soon be available in smartphones, helping to hide the array of sensors and front-facing camera under the display. When you are “heads-up driving” – viewing your speedometer and mileage on the windshield of your car – you are looking at another application of this technology.

Instead of using a traditional approach to materials discovery which requires synthesizing and testing thousands of variations to find the suitable candidate, OTI Lumionics has developed software tools to simulate and predict the properties of new materials, allowing a larger pool of candidates to be screened than could otherwise be synthesized and tested. Thus, new materials that meet the precise requirements of the largest electronics manufacturers can be “designed” rather than discovered by chance.

The slowest and most expensive part of the workflow is the computational pipeline – the bottleneck on available hardware when running extremely large simulations, which scale exponentially with size. In addition, some simulations are so compute-intensive that they are literally unsolvable with today’s classical computers. The trade-off between simulation accuracy and compute-intensity is thus a major bottleneck in using a computational approach for commercial size problems.

To get around this bottleneck OTI Lumionics has been investigating quantum computing as a potential candidate to help accelerate computational chemistry simulations of new materials. Since many structure-property relationships of materials are governed by quantum physics, quantum computing, which uses quantum mechanical effects to perform computations, is a natural candidate to simulate these systems more accurately.

“Quantum computing has the potential to revolutionize materials design, by enabling highly accurate simulations that could otherwise not be solved on classical hardware. Unfortunately, current gate-based quantum computing is far from being powerful enough to simulate commercial-sized problem,” said OTI Lumionics Head of Materials Discovery, Scott Genin.

quantum simulation diagram

quantum simulation diagram

Using Azure Quantum and quantum optimization solutions running on classical hardware, Quantum Inspired Optimization (QIO) can enable quantum methods for materials simulations that yield more accurate results.

Scott Genin again: “In the field of computational chemistry, high accuracy property prediction is considered to be very difficult; in fact, some computations are nearly impossible on today’s classical hardware. We have developed new methods, that allow quantum computing algorithms for computational chemistry simulations to be represented as binary optimization problems. Running our quantum computing methods with Azure Quantum optimization solutions, we are getting results that are more accurate than other algorithms.”

As an early adopter of quantum computing, OTI Lumionics has invested in a team of quantum chemists, computer scientists, and software engineers to develop their own quantum computing algorithms and software for materials design, and have made significant theoretical and practical advances in the field. With their algorithms now running on Azure Quantum, OTI Lumionics is able to demonstrate meaningful results on commercially relevant sized problems, today. For example, by using Azure Quantum’s optimization tools in their pipeline, OTI Lumionics successfully performed a complete active space configuration interaction simulation of an archetype green light emitting OLED material – Alq3 [Tris (8-hydroxyquinolinato) aluminum].

“We have designed our solver platform in Azure Quantum with customers in mind,” said Microsoft Principal Research Manager, Helmut Katzgraber. “Our quantum solutions on classical hardware do not have the limitations of other solvers and optimization hardware and are driven by some of the most powerful algorithms currently available, while being easy to use as there is no need to tune parameters. “

alq3 graph

alq3 graph

To give you an idea of the computational savings the same simulation of Alq3 would require 42 error-corrected qubits on gate-based quantum hardware. Mapping the problem to an industry-standard quadratic unconstrained binary optimization (QUBO) using OTI Lumionics reparametrization would require a quantum annealer (or QUBO solver) that could handle 58,265 variables. Solving a QUBO problem with this many variables is intractable, and even an equivalent simulation of Alq3 using standard classical computational chemistry software would require a supercomputer. In contrast, using Azure Quantum, the higher-order binary problem can be handled natively, meaning that this problem only requires 132 variables on classical hardware to perform the simulation.

“The fact is that we have compelling results that show that we can start using quantum solutions for commercial problems in a matter of months, not years,” said OTI Lumionics Co-founder and CEO, Michael Helander. “Using Azure Quantum, we now have the potential to dramatically increase the accuracy and throughput of the computational chemistry simulations that underpin our entire materials design workflow.”

Using Azure Quantum, OTI Lumionics can open their computational pipeline to run more accurate simulations at significantly higher speeds, which could ultimately lead to timelier and lower cost materials design, and thus better OLED displays.

We are excited to be working with OTI Lumionics in helping them find breakthrough discoveries in materials through quantum computing and Azure Quantum.

Learn more about the Azure Quantum preview and sign up to become an early adopter.

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Author: Microsoft News Center

Bringing together deep bioscience and AI to help patients worldwide: Novartis and Microsoft work to reinvent treatment discovery and development   – The Official Microsoft Blog

In the world of commercial research and science, there’s probably no undertaking more daunting – or more expensive – than the process of bringing a new medicine to market. For a new compound to make it from initial discovery through development, testing and clinical trials to finally earn regulatory approval can take a decade or more. Nine out of 10 promising drug candidates fail somewhere along the way. As a result, on average, it costs life sciences companies $2.6 billion to introduce a single new prescription drug.

This is much more than just a challenge for life sciences companies. Streamlining drug development is an urgent issue for human health more broadly. From uncovering new ways to treat age-old sicknesses like malaria that still kills hundreds of thousands of people every year, to finding new cancer treatments, or developing new vaccines to prevent highly-contagious diseases from turning into global pandemics, the impact in terms of lives saved worldwide would be enormous if we could make inventing new medicines faster.

As announced today, this is why Novartis and Microsoft are collaborating to explore how to take advantage of advanced Microsoft AI technology combined with Novartis’ deep life sciences expertise to find new ways to address the challenges underlying every phase of drug development – including research, clinical trials, manufacturing, operations and finance. In a recent interview, Novartis CEO Vas Narasimhan spoke about the potential for this alliance to unlock the power of AI to help Novartis accelerate research into new treatments for many of the thousands of diseases for which there is, as yet, no known cure.

In the biotech industry, there have been amazing scientific advances in recent years that have the potential to revolutionize the discovery of new, life-saving drugs. Because many of these advances are based on the ability to analyze huge amounts of data in new ways, developing new drugs has become as much an AI and data science problem as it is a biology and chemistry problem. This means companies like Novartis need to become data science companies to an extent never seen before. Central to our work together is a focus on empowering Novartis associates at each step of drug development to use AI to unlock the insights hidden in vast amounts of data, even if they aren’t data scientists. That’s because while the exponential increase in digital health information in recent years offers new opportunities to improve human health, making sense of all the data is a huge challenge.

The issue isn’t just a problem of the overwhelming volume. Much of the information exists in the form of unstructured data, such as research lab notes, medical journal articles, and clinical trial results, all of which is typically stored in disconnected systems. This makes bringing all that data together extremely difficult. Our two companies have a dream. We want all Novartis associates – even those without special expertise in data science – to be able to use Microsoft AI solutions every day, to analyze large amounts of information and discover new correlations and patterns critical to finding new medicines. The goal of this strategic collaboration is to make this dream a reality. This offers the potential to empower everyone from researchers exploring the potential of new compounds and scientists figuring out dosage levels, to clinical trial experts measuring results, operations managers seeking to improve supply chains more efficiently, and even business teams looking to make more effective decisions. And as associates work on new problems and develop new AI models, they will continually build on each other’s work, creating a virtuous cycle of exploration and discovery. The result? Pervasive intelligence that spans the company and reaches across the entire drug discovery process, improving Novartis’ ability to find answers to some of the world’s most pressing health challenges.

As part of our work with Novartis, data scientists from Microsoft Research and research teams from Novartis will also work together to investigate how AI can help unlock transformational new approaches in three specific areas. The first is about personalized treatment for macular degeneration – a leading cause of irreversible blindness. The second will involve exploring ways to use AI to make manufacturing new gene and cell therapies more efficient, with an initial focus on acute lymphoblastic leukemia. And the third area will focus on using AI to shorten the time required to design new medicines, using pioneering neural networks developed by Microsoft to automatically generate, screen and select promising molecules. As our work together moves forward, we expect that the scope of our joint research will grow.

At Microsoft, we’re excited about the potential for this collaboration to transform R&D in life sciences. As Microsoft CEO Satya Nadella explained, putting the power of AI in the hands of Novartis employees will give the company unprecedented opportunities to explore new frontiers of medicine that will yield new life-saving treatments for patients around the world.

While we’re just at the beginning of a long process of exploration and discovery, this strategic alliance marks the start of an important collaborative effort that promises to have a profound impact on how breakthrough medicines and treatments are developed and delivered. With the depth and breadth of knowledge that Novartis offers in bioscience and Microsoft’s unmatched expertise in computer science and AI, we have a unique opportunity to reinvent the way new medicines are created. Through this process, we believe we can help lead the way forward toward a world where high-quality treatment and care is significantly more personal, more effective, more affordable and more accessible.

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Author: Steve Clarke

For Sale – Asus GTX 980 ti with EK full waterblock and backplate

Does come with original cooler and box but don’t have the screws for it, probably a few £ of ebay.
A couple of screws missing on the block but doesn’t affect the block no leaks etc.
Hard to put a price on it so will be asking £180. £185 delivered.
Was going to sell the block for £50 and card for £150 but would rather sell together.
Upgraded to RTX 2080 and cannot really tell a difference in fps in the games that I play.
Overclocks to above 1500Mhz.

Will update photos using mobile phone later on.
Will be putting it on Ebay and other forums.
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Author:

For Sale – Asus GTX 980 ti with EK full waterblock and backplate

Does come with original cooler and box but don’t have the screws for it, probably a few £ of ebay.
A couple of screws missing on the block but doesn’t affect the block no leaks etc.
Hard to put a price on it so will be asking £180. £185 delivered.
Was going to sell the block for £50 and card for £150 but would rather sell together.
Upgraded to RTX 2080 and cannot really tell a difference in fps in the games that I play.
Overclocks to above 1500Mhz.

Will update photos using mobile phone later on.
Will be putting it on Ebay and other forums.
Go to Original Article
Author:

For Sale – Ryzen 2600 gaming pc 32gb Ram Rx 580 nitro+ blu ray 750w psu 120gb ssd + 2TB Coolmaster case

Hi guys
Selling my gaming pc as ive just have never used it really
its probably been powerered on no more than 24hrs the majority of the components that are installed are new and have original packaging
The cpu and Ram were just installed last week and have only been used for 1 hour for testing
i have a xbox one x and ps4 pro The pc just wont see the use it deserves

Cpu Ryzen 2600 six core 12 thead wraith spire cooler
Ram 32gb crucial ballistic sport LT 2400mhz tested at 3000mhz no problem without changing voltage
Motherboard Gigabyte GA AB350 gaming 3
GPU Sapphire Radeon RX580 Nitro+ special edition Best in Rx580 class
Pioneer Bluray/dvd/cd writer
PSU Corsair CXM 750w 80+ bronze
2 Drives Samsung SSD 120gb Toshiba 2Tb P300 3.5
Coolermaster Cm590 case white
Corsair AF120 blue led case fans twin pack
Windows 10 pro activated
Wifi dongle
Happy to answer any questions
Thanks for looking

Price and currency: 580
Delivery: Delivery cost is included within my country
Payment method: Paypal bank trasfer
Location: Cr7 8hx
Advertised elsewhere?: Advertised elsewhere
Prefer goods collected?: I have no preference

______________________________________________________
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  • Landline telephone number. Make a call to check out the area code and number are correct, too
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DO NOT proceed with a deal until you are completely satisfied with all details being correct. It’s in your best interest to check out these details yourself.

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Author:

For Sale – Ryzen 2600 gaming pc 32gb Ram Rx 580 nitro+ blu ray 750w psu 120gb ssd + 2TB Coolmaster case

Hi guys
Selling my gaming pc as ive just have never used it really
its probably been powerered on no more than 24hrs the majority of the components that are installed are new and have original packaging
The cpu and Ram were just installed last week and have only been used for 1 hour for testing
i have a xbox one x and ps4 pro The pc just wont see the use it deserves

Cpu Ryzen 2600 six core 12 thead wraith spire cooler
Ram 32gb crucial ballistic sport LT 2400mhz tested at 3000mhz no problem without changing voltage
Motherboard Gigabyte GA AB350 gaming 3
GPU Sapphire Radeon RX580 Nitro+ special edition Best in Rx580 class
Pioneer Bluray/dvd/cd writer
PSU Corsair CXM 750w 80+ bronze
2 Drives Samsung SSD 120gb Toshiba 2Tb P300 3.5
Coolermaster Cm590 case white
Corsair AF120 blue led case fans twin pack
Windows 10 pro activated
Wifi dongle
Happy to answer any questions
Thanks for looking

Price and currency: 580
Delivery: Delivery cost is included within my country
Payment method: Paypal bank trasfer
Location: Cr7 8hx
Advertised elsewhere?: Advertised elsewhere
Prefer goods collected?: I have no preference

______________________________________________________
This message is automatically inserted in all classifieds forum threads.
By replying to this thread you agree to abide by the trading rules detailed here.
Please be advised, all buyers and sellers should satisfy themselves that the other party is genuine by providing the following via private conversation to each other after negotiations are complete and prior to dispatching goods and making payment:

  • Landline telephone number. Make a call to check out the area code and number are correct, too
  • Name and address including postcode
  • Valid e-mail address

DO NOT proceed with a deal until you are completely satisfied with all details being correct. It’s in your best interest to check out these details yourself.

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Author:

For Sale – Dell XPS 13 9360 (qhd touchscreen, 512gb HD, 16gb ram)

Selling my 2017 Dell XPS 13

It’s an amazing little machine and I think I will probably regret selling and end up getting another one at some point but needs must and a recent change of circumstances means this is surplus to requirements.

Spec as follows

i7-7500 @ 2.7Ghz
16GB RAM
512GB SSD
QHD Touch Screen (3200 x 1800)

Unfortunately warranty expired Feb 18

It will be sent with an (unapplied) dbrand skin for the lid and also a tomtoo case/sleeve

I’m not currently looking for trades, this is for sale only

Price and currency: 700
Delivery: Delivery cost is included within my country
Payment method: BT, PPG
Location: cheltenham
Advertised elsewhere?: Advertised elsewhere
Prefer goods collected?: I have no preference

______________________________________________________
This message is automatically inserted in all classifieds forum threads.
By replying to this thread you agree to abide by the trading rules detailed here.
Please be advised, all buyers and sellers should satisfy themselves that the other party is genuine by providing the following via private conversation to each other after negotiations are complete and prior to dispatching goods and making payment:

  • Landline telephone number. Make a call to check out the area code and number are correct, too
  • Name and address including postcode
  • Valid e-mail address

DO NOT proceed with a deal until you are completely satisfied with all details being correct. It’s in your best interest to check out these details yourself.

For Sale – Dell XPS 13 9360 (qhd touchscreen, 512gb HD, 16gb ram)

Selling my 2017 Dell XPS 13

It’s an amazing little machine and I think I will probably regret selling and end up getting another one at some point but needs must and a recent change of circumstances means this is surplus to requirements.

Spec as follows

i7-7500 @ 2.7Ghz
16GB RAM
512GB SSD
QHD Touch Screen (3200 x 1800)

Unfortunately warranty expired Feb 18

It will be sent with an (unapplied) dbrand skin for the lid and also a tomtoo case/sleeve

I’m not currently looking for trades, this is for sale only

Price and currency: 700
Delivery: Delivery cost is included within my country
Payment method: BT, PPG
Location: cheltenham
Advertised elsewhere?: Advertised elsewhere
Prefer goods collected?: I have no preference

______________________________________________________
This message is automatically inserted in all classifieds forum threads.
By replying to this thread you agree to abide by the trading rules detailed here.
Please be advised, all buyers and sellers should satisfy themselves that the other party is genuine by providing the following via private conversation to each other after negotiations are complete and prior to dispatching goods and making payment:

  • Landline telephone number. Make a call to check out the area code and number are correct, too
  • Name and address including postcode
  • Valid e-mail address

DO NOT proceed with a deal until you are completely satisfied with all details being correct. It’s in your best interest to check out these details yourself.

For Sale – Dell XPS 13 9360 (qhd touchscreen, 512gb HD, 16gb ram)

Selling my 2017 Dell XPS 13

It’s an amazing little machine and I think I will probably regret selling and end up getting another one at some point but needs must and a recent change of circumstances means this is surplus to requirements.

Spec as follows

i7-7500 @ 2.7Ghz
16GB RAM
512GB SSD
QHD Touch Screen (3200 x 1800)

Unfortunately warranty expired Feb 18

It will be sent with an (unapplied) dbrand skin for the lid and also a tomtoo case/sleeve

I’m not currently looking for trades, this is for sale only

Price and currency: 700
Delivery: Delivery cost is included within my country
Payment method: BT, PPG
Location: cheltenham
Advertised elsewhere?: Advertised elsewhere
Prefer goods collected?: I have no preference

______________________________________________________
This message is automatically inserted in all classifieds forum threads.
By replying to this thread you agree to abide by the trading rules detailed here.
Please be advised, all buyers and sellers should satisfy themselves that the other party is genuine by providing the following via private conversation to each other after negotiations are complete and prior to dispatching goods and making payment:

  • Landline telephone number. Make a call to check out the area code and number are correct, too
  • Name and address including postcode
  • Valid e-mail address

DO NOT proceed with a deal until you are completely satisfied with all details being correct. It’s in your best interest to check out these details yourself.

For Sale – Dell XPS 13 9360 (qhd touchscreen, 512gb HD, 16gb ram)

Selling my 2017 Dell XPS 13

It’s an amazing little machine and I think I will probably regret selling and end up getting another one at some point but needs must and a recent change of circumstances means this is surplus to requirements.

Spec as follows

i7-7500 @ 2.7Ghz
16GB RAM
512GB SSD
QHD Touch Screen (3200 x 1800)

Unfortunately warranty expired Feb 18

It will be sent with an (unapplied) dbrand skin for the lid and also a tomtoo case/sleeve

I’m not currently looking for trades, this is for sale only

Price and currency: 700
Delivery: Delivery cost is included within my country
Payment method: BT, PPG
Location: cheltenham
Advertised elsewhere?: Advertised elsewhere
Prefer goods collected?: I have no preference

______________________________________________________
This message is automatically inserted in all classifieds forum threads.
By replying to this thread you agree to abide by the trading rules detailed here.
Please be advised, all buyers and sellers should satisfy themselves that the other party is genuine by providing the following via private conversation to each other after negotiations are complete and prior to dispatching goods and making payment:

  • Landline telephone number. Make a call to check out the area code and number are correct, too
  • Name and address including postcode
  • Valid e-mail address

DO NOT proceed with a deal until you are completely satisfied with all details being correct. It’s in your best interest to check out these details yourself.