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#431559 Drug Discovery AI to Scour a Universe of ...

On a dark night, away from city lights, the stars of the Milky Way can seem uncountable. Yet from any given location no more than 4,500 are visible to the naked eye. Meanwhile, our galaxy has 100–400 billion stars, and there are even more galaxies in the universe.
The numbers of the night sky are humbling. And they give us a deep perspective…on drugs.
Yes, this includes wow-the-stars-are-freaking-amazing-tonight drugs, but also the kinds of drugs that make us well again when we’re sick. The number of possible organic compounds with “drug-like” properties dwarfs the number of stars in the universe by over 30 orders of magnitude.
Next to this multiverse of possibility, the chemical configurations scientists have made into actual medicines are like the smattering of stars you’d glimpse downtown.
But for good reason.
Exploring all that potential drug-space is as humanly impossible as exploring all of physical space, and even if we could, most of what we’d find wouldn’t fit our purposes. Still, the idea that wonder drugs must surely lurk amid the multitudes is too tantalizing to ignore.
Which is why, Alex Zhavoronkov said at Singularity University’s Exponential Medicine in San Diego last week, we should use artificial intelligence to do more of the legwork and speed discovery. This, he said, could be one of the next big medical applications for AI.
Dogs, Diagnosis, and Drugs
Zhavoronkov is CEO of Insilico Medicine and CSO of the Biogerontology Research Foundation. Insilico is one of a number of AI startups aiming to accelerate drug discovery with AI.
In recent years, Zhavoronkov said, the now-famous machine learning technique, deep learning, has made progress on a number of fronts. Algorithms that can teach themselves to play games—like DeepMind’s AlphaGo Zero or Carnegie Mellon’s poker playing AI—are perhaps the most headline-grabbing of the bunch. But pattern recognition was the thing that kicked deep learning into overdrive early on, when machine learning algorithms went from struggling to tell dogs and cats apart to outperforming their peers and then their makers in quick succession.
[Watch this video for an AI update from Neil Jacobstein, chair of Artificial Intelligence and Robotics at Singularity University.]

In medicine, deep learning algorithms trained on databases of medical images can spot life-threatening disease with equal or greater accuracy than human professionals. There’s even speculation that AI, if we learn to trust it, could be invaluable in diagnosing disease. And, as Zhavoronkov noted, with more applications and a longer track record that trust is coming.
“Tesla is already putting cars on the street,” Zhavoronkov said. “Three-year, four-year-old technology is already carrying passengers from point A to point B, at 100 miles an hour, and one mistake and you’re dead. But people are trusting their lives to this technology.”
“So, why don’t we do it in pharma?”
Trial and Error and Try Again
AI wouldn’t drive the car in pharmaceutical research. It’d be an assistant that, when paired with a chemist or two, could fast-track discovery by screening more possibilities for better candidates.
There’s plenty of room to make things more efficient, according to Zhavoronkov.
Drug discovery is arduous and expensive. Chemists sift tens of thousands of candidate compounds for the most promising to synthesize. Of these, a handful will go on to further research, fewer will make it to human clinical trials, and a fraction of those will be approved.
The whole process can take many years and cost hundreds of millions of dollars.
This is a big data problem if ever there was one, and deep learning thrives on big data. Early applications have shown their worth unearthing subtle patterns in huge training databases. Although drug-makers already use software to sift compounds, such software requires explicit rules written by chemists. AI’s allure is its ability to learn and improve on its own.
“There are two strategies for AI-driven innovation in pharma to ensure you get better molecules and much faster approvals,” Zhavoronkov said. “One is looking for the needle in the haystack, and another one is creating a new needle.”
To find the needle in the haystack, algorithms are trained on large databases of molecules. Then they go looking for molecules with attractive properties. But creating a new needle? That’s a possibility enabled by the generative adversarial networks Zhavoronkov specializes in.
Such algorithms pit two neural networks against each other. One generates meaningful output while the other judges whether this output is true or false, Zhavoronkov said. Together, the networks generate new objects like text, images, or in this case, molecular structures.
“We started employing this particular technology to make deep neural networks imagine new molecules, to make it perfect right from the start. So, to come up with really perfect needles,” Zhavoronkov said. “[You] can essentially go to this [generative adversarial network] and ask it to create molecules that inhibit protein X at concentration Y, with the highest viability, specific characteristics, and minimal side effects.”
Zhavoronkov believes AI can find or fabricate more needles from the array of molecular possibilities, freeing human chemists to focus on synthesizing only the most promising. If it works, he hopes we can increase hits, minimize misses, and generally speed the process up.
Proof’s in the Pudding
Insilico isn’t alone on its drug-discovery quest, nor is it a brand new area of interest.
Last year, a Harvard group published a paper on an AI that similarly suggests drug candidates. The software trained on 250,000 drug-like molecules and used its experience to generate new molecules that blended existing drugs and made suggestions based on desired properties.
An MIT Technology Review article on the subject highlighted a few of the challenges such systems may still face. The results returned aren’t always meaningful or easy to synthesize in the lab, and the quality of these results, as always, is only as good as the data dined upon.
Stanford chemistry professor and Andreesen Horowitz partner, Vijay Pande, said that images, speech, and text—three of the areas deep learning’s made quick strides in—have better, cleaner data. Chemical data, on the other hand, is still being optimized for deep learning. Also, while there are public databases, much data still lives behind closed doors at private companies.
To overcome the challenges and prove their worth, Zhavoronkov said, his company is very focused on validating the tech. But this year, skepticism in the pharmaceutical industry seems to be easing into interest and investment.
AI drug discovery startup Exscientia inked a deal with Sanofi for $280 million and GlaxoSmithKline for $42 million. Insilico is also partnering with GlaxoSmithKline, and Numerate is working with Takeda Pharmaceutical. Even Google may jump in. According to an article in Nature outlining the field, the firm’s deep learning project, Google Brain, is growing its biosciences team, and industry watchers wouldn’t be surprised to see them target drug discovery.
With AI and the hardware running it advancing rapidly, the greatest potential may yet be ahead. Perhaps, one day, all 1060 molecules in drug-space will be at our disposal. “You should take all the data you have, build n new models, and search as much of that 1060 as possible” before every decision you make, Brandon Allgood, CTO at Numerate, told Nature.
Today’s projects need to live up to their promises, of course, but Zhavoronkov believes AI will have a big impact in the coming years, and now’s the time to integrate it. “If you are working for a pharma company, and you’re still thinking, ‘Okay, where is the proof?’ Once there is a proof, and once you can see it to believe it—it’s going to be too late,” he said.
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#431419 Robots can help us better understand how ...

Robots are a hot item and Radboud University is right on trend by using them to replicate babies' brain and behaviour. Johan Kwisthout, coordinator of the Master's programme in Artificial Intelligence, explains how this works and what else we can expect from robots. Continue reading

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#431414 This Week’s Awesome Stories From ...

QUANTUM COMPUTING IBM Raises the Bar With a 50-Qubit Quantum ComputerWill Knight | MIT Technology Review “50 qubits is a significant landmark in progress toward practical quantum computers. Other systems built so far have had limited capabilities and could perform only calculations that could also be done on a conventional supercomputer. A 50-qubit machine can do things that are extremely difficult to simulate without quantum technology.”
ARTIFICIAL INTELLIGENCE AI Startup Embodied Intelligence Wants Robots to Learn From Humans in Virtual RealityEvan Ackerman | IEEE Spectrum “This is a defining problem for robotics right now: Robots can do anything you want, as long as you tell them exactly what that is, every single time… This week, Abbeel and several of his colleagues from UC Berkeley and OpenAI are announcing a new startup (with US $7 million in seed funding) called Embodied Intelligence, which will ‘enable industrial robot arms to perceive and act like humans instead of just strictly following pre-programmed trajectories.’”
TRANSPORTATION Uber’s Plan to Launch Flying Cars in LA by 2020 Really Could Take OffJack Stewart | Wired“After grabbing an elevator, passengers will tap their phones to pass through a turnstile and access the roof. Presumably they’ve been prescreened, because there’s no airport-style security in evidence. An agent in an orange vest takes a group of four passengers out to the waiting aircraft. There’s a pilot up front, and a small overhead display with the estimated arrival time.”
ROBOTICS This Robot Swarm Finishes Your Grocery Shopping in MinutesJesus Diaz | Fast Company “At an Ocado warehouse in the English town of Andover, a swarm of 1,000 robots races over a grid the size of a soccer field, filling orders and replacing stock. The new system, which went live earlier this year, can fulfill a 50-item order in under five minutes—something that used to take about two hours at human-only facilities. It’s been so successful that Ocado is now building a new warehouse that’s three times larger in Erith, southeast of London.”
BIOTECH Meet the Scientists Building a Library of Designer DrugsAngela Chen | The Verge“One of the most prominent categories of designer drugs are those intended to mimic marijuana, called synthetic cannabinoids. Marijuana, or cannabis, is widely considered one of the safest drugs, but synthetic cannabinoids are some of the most dangerous synthetic drugs.”
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#431399 How Is Technology Evolving Over Time?

What was humanity’s first invention? Some say it was the wheel, while others say it was fire. But perhaps it was our invention of communication. Without this, no tool can be conceptualized, built, replicated, and improved upon by others over time.
Over the years, how we communicate has evolved immensely. Today, many of our inventions are focused on creating faster ways of communicating with each other, and in the process, we’re creating more data than humans can comprehend. Now, a new tool, artificial intelligence, is emerging at the nexus of all this.
How will AI aid and even accelerate technological progress?
Watch this episode of Tech-x-planations and learn more about the evolution of technology and the incredible potential of AI.

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#431392 What AI Can Now Do Is Remarkable—But ...

Major websites all over the world use a system called CAPTCHA to verify that someone is indeed a human and not a bot when entering data or signing into an account. CAPTCHA stands for the “Completely Automated Public Turing test to tell Computers and Humans Apart.” The squiggly letters and numbers, often posted against photographs or textured backgrounds, have been a good way to foil hackers. They are annoying but effective.
The days of CAPTCHA as a viable line of defense may, however, be numbered.
Researchers at Vicarious, a Californian artificial intelligence firm funded by Amazon founder Jeff Bezos and Facebook’s Mark Zuckerberg, have just published a paper documenting how they were able to defeat CAPTCHA using new artificial intelligence techniques. Whereas today’s most advanced artificial intelligence (AI) technologies use neural networks that require massive amounts of data to learn from, sometimes millions of examples, the researchers said their system needed just five training steps to crack Google’s reCAPTCHA technology. With this, they achieved a 67 percent success rate per character—reasonably close to the human accuracy rate of 87 percent. In answering PayPal and Yahoo CAPTCHAs, the system achieved an accuracy rate of greater than 50 percent.
The CAPTCHA breakthrough came hard on the heels of another major milestone from Google’s DeepMind team, the people who built the world’s best Go-playing system. DeepMind built a new artificial-intelligence system called AlphaGo Zero that taught itself to play the game at a world-beating level with minimal training data, mainly using trial and error—in a fashion similar to how humans learn.
Both playing Go and deciphering CAPTCHAs are clear examples of what we call narrow AI, which is different from artificial general intelligence (AGI)—the stuff of science fiction. Remember R2-D2 of Star Wars, Ava from Ex Machina, and Samantha from Her? They could do many things and learned everything they needed on their own.
Narrow AI technologies are systems that can only perform one specific type of task. For example, if you asked AlphaGo Zero to learn to play Monopoly, it could not, even though that is a far less sophisticated game than Go. If you asked the CAPTCHA cracker to learn to understand a spoken phrase, it would not even know where to start.
To date, though, even narrow AI has been difficult to build and perfect. To perform very elementary tasks such as determining whether an image is of a cat or a dog, the system requires the development of a model that details exactly what is being analyzed and massive amounts of data with labeled examples of both. The examples are used to train the AI systems, which are modeled on the neural networks in the brain, in which the connections between layers of neurons are adjusted based on what is observed. To put it simply, you tell an AI system exactly what to learn, and the more data you give it, the more accurate it becomes.
The methods that Vicarious and Google used were different; they allowed the systems to learn on their own, albeit in a narrow field. By making their own assumptions about what the training model should be and trying different permutations until they got the right results, they were able to teach themselves how to read the letters in a CAPTCHA or to play a game.
This blurs the line between narrow AI and AGI and has broader implications in robotics and virtually any other field in which machine learning in complex environments may be relevant.
Beyond visual recognition, the Vicarious breakthrough and AlphaGo Zero success are encouraging scientists to think about how AIs can learn to do things from scratch. And this brings us one step closer to coexisting with classes of AIs and robots that can learn to perform new tasks that are slight variants on their previous tasks—and ultimately the AGI of science fiction.
So R2-D2 may be here sooner than we expected.
This article was originally published by The Washington Post. Read the original article here.
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