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#431872 AI Uses Titan Supercomputer to Create ...

You don’t have to dig too deeply into the archive of dystopian science fiction to uncover the horror that intelligent machines might unleash. The Matrix and The Terminator are probably the most well-known examples of self-replicating, intelligent machines attempting to enslave or destroy humanity in the process of building a brave new digital world.
The prospect of artificially intelligent machines creating other artificially intelligent machines took a big step forward in 2017. However, we’re far from the runaway technological singularity futurists are predicting by mid-century or earlier, let alone murderous cyborgs or AI avatar assassins.
The first big boost this year came from Google. The tech giant announced it was developing automated machine learning (AutoML), writing algorithms that can do some of the heavy lifting by identifying the right neural networks for a specific job. Now researchers at the Department of Energy’s Oak Ridge National Laboratory (ORNL), using the most powerful supercomputer in the US, have developed an AI system that can generate neural networks as good if not better than any developed by a human in less than a day.
It can take months for the brainiest, best-paid data scientists to develop deep learning software, which sends data through a complex web of mathematical algorithms. The system is modeled after the human brain and known as an artificial neural network. Even Google’s AutoML took weeks to design a superior image recognition system, one of the more standard operations for AI systems today.
Computing Power
Of course, Google Brain project engineers only had access to 800 graphic processing units (GPUs), a type of computer hardware that works especially well for deep learning. Nvidia, which pioneered the development of GPUs, is considered the gold standard in today’s AI hardware architecture. Titan, the supercomputer at ORNL, boasts more than 18,000 GPUs.
The ORNL research team’s algorithm, called MENNDL for Multinode Evolutionary Neural Networks for Deep Learning, isn’t designed to create AI systems that cull cute cat photos from the internet. Instead, MENNDL is a tool for testing and training thousands of potential neural networks to work on unique science problems.
That requires a different approach from the Google and Facebook AI platforms of the world, notes Steven Young, a postdoctoral research associate at ORNL who is on the team that designed MENNDL.
“We’ve discovered that those [neural networks] are very often not the optimal network for a lot of our problems, because our data, while it can be thought of as images, is different,” he explains to Singularity Hub. “These images, and the problems, have very different characteristics from object detection.”
AI for Science
One application of the technology involved a particle physics experiment at the Fermi National Accelerator Laboratory. Fermilab researchers are interested in understanding neutrinos, high-energy subatomic particles that rarely interact with normal matter but could be a key to understanding the early formation of the universe. One Fermilab experiment involves taking a sort of “snapshot” of neutrino interactions.
The team wanted the help of an AI system that could analyze and classify Fermilab’s detector data. MENNDL evaluated 500,000 neural networks in 24 hours. Its final solution proved superior to custom models developed by human scientists.
In another case involving a collaboration with St. Jude Children’s Research Hospital in Memphis, MENNDL improved the error rate of a human-designed algorithm for identifying mitochondria inside 3D electron microscopy images of brain tissue by 30 percent.
“We are able to do better than humans in a fraction of the time at designing networks for these sort of very different datasets that we’re interested in,” Young says.
What makes MENNDL particularly adept is its ability to define the best or most optimal hyperparameters—the key variables—to tackle a particular dataset.
“You don’t always need a big, huge deep network. Sometimes you just need a small network with the right hyperparameters,” Young says.
A Virtual Data Scientist
That’s not dissimilar to the approach of a company called H20.ai, a startup out of Silicon Valley that uses open source machine learning platforms to “democratize” AI. It applies machine learning to create business solutions for Fortune 500 companies, including some of the world’s biggest banks and healthcare companies.
“Our software is more [about] pattern detection, let’s say anti-money laundering or fraud detection or which customer is most likely to churn,” Dr. Arno Candel, chief technology officer at H2O.ai, tells Singularity Hub. “And that kind of insight-generating software is what we call AI here.”
The company’s latest product, Driverless AI, promises to deliver the data scientist equivalent of a chessmaster to its customers (the company claims several such grandmasters in its employ and advisory board). In other words, the system can analyze a raw dataset and, like MENNDL, automatically identify what features should be included in the computer model to make the most of the data based on the best “chess moves” of its grandmasters.
“So we’re using those algorithms, but we’re giving them the human insights from those data scientists, and we automate their thinking,” he explains. “So we created a virtual data scientist that is relentless at trying these ideas.”
Inside the Black Box
Not unlike how the human brain reaches a conclusion, it’s not always possible to understand how a machine, despite being designed by humans, reaches its own solutions. The lack of transparency is often referred to as the AI “black box.” Experts like Young say we can learn something about the evolutionary process of machine learning by generating millions of neural networks and seeing what works well and what doesn’t.
“You’re never going to be able to completely explain what happened, but maybe we can better explain it than we currently can today,” Young says.
Transparency is built into the “thought process” of each particular model generated by Driverless AI, according to Candel.
The computer even explains itself to the user in plain English at each decision point. There is also real-time feedback that allows users to prioritize features, or parameters, to see how the changes improve the accuracy of the model. For example, the system may include data from people in the same zip code as it creates a model to describe customer turnover.
“That’s one of the advantages of our automatic feature engineering: it’s basically mimicking human thinking,” Candel says. “It’s not just neural nets that magically come up with some kind of number, but we’re trying to make it statistically significant.”
Moving Forward
Much digital ink has been spilled over the dearth of skilled data scientists, so automating certain design aspects for developing artificial neural networks makes sense. Experts agree that automation alone won’t solve that particular problem. However, it will free computer scientists to tackle more difficult issues, such as parsing the inherent biases that exist within the data used by machine learning today.
“I think the world has an opportunity to focus more on the meaning of things and not on the laborious tasks of just fitting a model and finding the best features to make that model,” Candel notes. “By automating, we are pushing the burden back for the data scientists to actually do something more meaningful, which is think about the problem and see how you can address it differently to make an even bigger impact.”
The team at ORNL expects it can also make bigger impacts beginning next year when the lab’s next supercomputer, Summit, comes online. While Summit will boast only 4,600 nodes, it will sport the latest and greatest GPU technology from Nvidia and CPUs from IBM. That means it will deliver more than five times the computational performance of Titan, the world’s fifth-most powerful supercomputer today.
“We’ll be able to look at much larger problems on Summit than we were able to with Titan and hopefully get to a solution much faster,” Young says.
It’s all in a day’s work.
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#431839 The Hidden Human Workforce Powering ...

The tech industry touts its ability to automate tasks and remove slow and expensive humans from the equation. But in the background, a lot of the legwork training machine learning systems, solving problems software can’t, and cleaning up its mistakes is still done by people.
This was highlighted recently when Expensify, which promises to automatically scan photos of receipts to extract data for expense reports, was criticized for sending customers’ personally identifiable receipts to workers on Amazon’s Mechanical Turk (MTurk) crowdsourcing platform.
The company uses text analysis software to read the receipts, but if the automated system falls down then the images are passed to a human for review. While entrusting this job to random workers on MTurk was maybe not so wise—and the company quickly stopped after the furor—the incident brought to light that this kind of human safety net behind AI-powered services is actually very common.
As Wired notes, similar services like Ibotta and Receipt Hog that collect receipt information for marketing purposes also use crowdsourced workers. In a similar vein, while most users might assume their Facebook newsfeed is governed by faceless algorithms, the company has been ramping up the number of human moderators it employs to catch objectionable content that slips through the net, as has YouTube. Twitter also has thousands of human overseers.
Humans aren’t always witting contributors either. The old text-based reCAPTCHA problems Google used to use to distinguish humans from machines was actually simultaneously helping the company digitize books by getting humans to interpret hard-to-read text.
“Every product that uses AI also uses people,” Jeffrey Bigham, a crowdsourcing expert at Carnegie Mellon University, told Wired. “I wouldn’t even say it’s a backstop so much as a core part of the process.”
Some companies are not shy about their use of crowdsourced workers. Startup Eloquent Labs wants to insert them between customer service chatbots and human agents who step in when the machines fail. Many times the AI is pretty certain what particular work means, and an MTurk worker can step in and quickly classify them faster and cheaper than a service agent.
Fashion retailer Gilt provides “pre-emptive shipping,” which uses data analytics to predict what people will buy to get products to them faster. The company uses MTurk workers to provide subjective critiques of clothing that feed into their models.
MTurk isn’t the only player. Companies like Cloudfactory and Crowdflower provide crowdsourced human manpower tailored to particular niches, and some companies prefer to maintain their own communities of workers. Unlabel uses an army of 50,000 humans to check and edit the translations its artificial intelligence system produces for customers.
Most of the time these human workers aren’t just filling in the gaps, they’re also helping to train the machine learning component of these companies’ services by providing new examples of how to solve problems. Other times humans aren’t used “in-the-loop” with AI systems, but to prepare data sets they can learn from by labeling images, text, or audio.
It’s even possible to use crowdsourced workers to carry out tasks typically tackled by machine learning, such as large-scale image analysis and forecasting.
Zooniverse gets citizen scientists to classify images of distant galaxies or videos of animals to help academics analyze large data sets too complex for computers. Almanis creates forecasts on everything from economics to politics with impressive accuracy by giving those who sign up to the website incentives for backing the correct answer to a question. Researchers have used MTurkers to power a chatbot, and there’s even a toolkit for building algorithms to control this human intelligence called TurKit.
So what does this prominent role for humans in AI services mean? Firstly, it suggests that many tools people assume are powered by AI may in fact be relying on humans. This has obvious privacy implications, as the Expensify story highlighted, but should also raise concerns about whether customers are really getting what they pay for.
One example of this is IBM’s Watson for oncology, which is marketed as a data-driven AI system for providing cancer treatment recommendations. But an investigation by STAT highlighted that it’s actually largely driven by recommendations from a handful of (admittedly highly skilled) doctors at Memorial Sloan Kettering Cancer Center in New York.
Secondly, humans intervening in AI-run processes also suggests AI is still largely helpless without us, which is somewhat comforting to know among all the doomsday predictions of AI destroying jobs. At the same time, though, much of this crowdsourced work is monotonous, poorly paid, and isolating.
As machines trained by human workers get better at all kinds of tasks, this kind of piecemeal work filling in the increasingly small gaps in their capabilities may get more common. While tech companies often talk about AI augmenting human intelligence, for many it may actually end up being the other way around.
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#431733 Why Humanoid Robots Are Still So Hard to ...

Picture a robot. In all likelihood, you just pictured a sleek metallic or chrome-white humanoid. Yet the vast majority of robots in the world around us are nothing like this; instead, they’re specialized for specific tasks. Our cultural conception of what robots are dates back to the coining of the term robots in the Czech play, Rossum’s Universal Robots, which originally envisioned them as essentially synthetic humans.
The vision of a humanoid robot is tantalizing. There are constant efforts to create something that looks like the robots of science fiction. Recently, an old competitor in this field returned with a new model: Toyota has released what they call the T-HR3. As humanoid robots go, it appears to be pretty dexterous and have a decent grip, with a number of degrees of freedom making the movements pleasantly human.
This humanoid robot operates mostly via a remote-controlled system that allows the user to control the robot’s limbs by exerting different amounts of pressure on a framework. A VR headset completes the picture, allowing the user to control the robot’s body and teleoperate the machine. There’s no word on a price tag, but one imagines a machine with a control system this complicated won’t exactly be on your Christmas list, unless you’re a billionaire.

Toyota is no stranger to robotics. They released a series of “Partner Robots” that had a bizarre affinity for instrument-playing but weren’t often seen doing much else. Given that they didn’t seem to have much capability beyond the automaton that Leonardo da Vinci made hundreds of years ago, they promptly vanished. If, as the name suggests, the T-HR3 is a sequel to these robots, which came out shortly after ASIMO back in 2003, it’s substantially better.
Slightly less humanoid (and perhaps the more useful for it), Toyota’s HSR-2 is a robot base on wheels with a simple mechanical arm. It brings to mind earlier machines produced by dream-factory startup Willow Garage like the PR-2. The idea of an affordable robot that could simply move around on wheels and pick up and fetch objects, and didn’t harbor too-lofty ambitions to do anything else, was quite successful.
So much so that when Robocup, the international robotics competition, looked for a platform for their robot-butler competition @Home, they chose HSR-2 for its ability to handle objects. HSR-2 has been deployed in trial runs to care for the elderly and injured, but has yet to be widely adopted for these purposes five years after its initial release. It’s telling that arguably the most successful multi-purpose humanoid robot isn’t really humanoid at all—and it’s curious that Toyota now seems to want to return to a more humanoid model a decade after they gave up on the project.
What’s unclear, as is often the case with humanoid robots, is what, precisely, the T-HR3 is actually for. The teleoperation gets around the complex problem of control by simply having the machine controlled remotely by a human. That human then handles all the sensory perception, decision-making, planning, and manipulation; essentially, the hardest problems in robotics.
There may not be a great deal of autonomy for the T-HR3, but by sacrificing autonomy, you drastically cut down the uses of the robot. Since it can’t act alone, you need a convincing scenario where you need a teleoperated humanoid robot that’s less precise and vastly more expensive than just getting a person to do the same job. Perhaps someday more autonomy will be developed for the robot, and the master maneuvering system that allows humans to control it will only be used in emergencies to control the robot if it gets stuck.
Toyota’s press release says it is “a platform with capabilities that can safely assist humans in a variety of settings, such as the home, medical facilities, construction sites, disaster-stricken areas and even outer space.” In reality, it’s difficult to see such a robot being affordable or even that useful in the home or in medical facilities (unless it’s substantially stronger than humans). Equally, it certainly doesn’t seem robust enough to be deployed in disaster zones or outer space. These tasks have been mooted for robots for a very long time and few have proved up to the challenge.
Toyota’s third generation humanoid robot, the T-HR3. Image Credit: Toyota
Instead, the robot seems designed to work alongside humans. Its design, standing 1.5 meters tall, weighing 75 kilograms, and possessing 32 degrees of freedom in its body, suggests it is built to closely mimic a person, rather than a robot like ATLAS which is robust enough that you can imagine it being useful in a war zone. In this case, it might be closer to the model of the collaborative robots or co-bots developed by Rethink Robotics, whose tons of safety features, including force-sensitive feedback for the user, reduce the risk of terrible PR surrounding killer robots.
Instead the emphasis is on graceful precision engineering: in the promo video, the robot can be seen balancing on one leg before showing off a few poised, yoga-like poses. This perhaps suggests that an application in elderly care, which Toyota has ventured into before and which was the stated aim of their simple HSR-2, might be more likely than deployment to a disaster zone.
The reason humanoid robots remain so elusive and so tempting is probably because of a simple cognitive mistake. We make two bad assumptions. First, we assume that if you build a humanoid robot, give its joints enough flexibility, throw in a little AI and perhaps some pre-programmed behaviors, then presto, it will be able to do everything humans can. When you see a robot that moves well and looks humanoid, it seems like the hardest part is done; surely this robot could do anything. The reality is never so simple.

We also make the reverse assumption: we assume that when we are finally replaced, it will be by perfect replicas of our own bodies and brains that can fulfill all the functions we used to fulfill. Perhaps, in reality, the future of robots and AI is more like its present: piecemeal, with specialized algorithms and specialized machines gradually learning to outperform humans at every conceivable task without ever looking convincingly human.
It may well be that the T-HR3 is angling towards this concept of machine learning as a platform for future research. Rather than trying to program an omni-capable robot out of the box, it will gradually learn from its human controllers. In this way, you could see the platform being used to explore the limits of what humans can teach robots to do simply by having them mimic sequences of our bodies’ motion, in the same way the exploitation of neural networks is testing the limits of training algorithms on data. No one machine will be able to perform everything a human can, but collectively, they will vastly outperform us at anything you’d want one to do.
So when you see a new android like Toyota’s, feel free to marvel at its technical abilities and indulge in the speculation about whether it’s a PR gimmick or a revolutionary step forward along the road to human replacement. Just remember that, human-level bots or not, we’re already strolling down that road.
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#431599 8 Ways AI Will Transform Our Cities by ...

How will AI shape the average North American city by 2030? A panel of experts assembled as part of a century-long study into the impact of AI thinks its effects will be profound.
The One Hundred Year Study on Artificial Intelligence is the brainchild of Eric Horvitz, technical fellow and a managing director at Microsoft Research.
Every five years a panel of experts will assess the current state of AI and its future directions. The first panel, comprised of experts in AI, law, political science, policy, and economics, was launched last fall and decided to frame their report around the impact AI will have on the average American city. Here’s how they think it will affect eight key domains of city life in the next fifteen years.
1. Transportation
The speed of the transition to AI-guided transport may catch the public by surprise. Self-driving vehicles will be widely adopted by 2020, and it won’t just be cars — driverless delivery trucks, autonomous delivery drones, and personal robots will also be commonplace.
Uber-style “cars as a service” are likely to replace car ownership, which may displace public transport or see it transition towards similar on-demand approaches. Commutes will become a time to relax or work productively, encouraging people to live further from home, which could combine with reduced need for parking to drastically change the face of modern cities.
Mountains of data from increasing numbers of sensors will allow administrators to model individuals’ movements, preferences, and goals, which could have major impact on the design city infrastructure.
Humans won’t be out of the loop, though. Algorithms that allow machines to learn from human input and coordinate with them will be crucial to ensuring autonomous transport operates smoothly. Getting this right will be key as this will be the public’s first experience with physically embodied AI systems and will strongly influence public perception.
2. Home and Service Robots
Robots that do things like deliver packages and clean offices will become much more common in the next 15 years. Mobile chipmakers are already squeezing the power of last century’s supercomputers into systems-on-a-chip, drastically boosting robots’ on-board computing capacity.
Cloud-connected robots will be able to share data to accelerate learning. Low-cost 3D sensors like Microsoft’s Kinect will speed the development of perceptual technology, while advances in speech comprehension will enhance robots’ interactions with humans. Robot arms in research labs today are likely to evolve into consumer devices around 2025.
But the cost and complexity of reliable hardware and the difficulty of implementing perceptual algorithms in the real world mean general-purpose robots are still some way off. Robots are likely to remain constrained to narrow commercial applications for the foreseeable future.
3. Healthcare
AI’s impact on healthcare in the next 15 years will depend more on regulation than technology. The most transformative possibilities of AI in healthcare require access to data, but the FDA has failed to find solutions to the difficult problem of balancing privacy and access to data. Implementation of electronic health records has also been poor.
If these hurdles can be cleared, AI could automate the legwork of diagnostics by mining patient records and the scientific literature. This kind of digital assistant could allow doctors to focus on the human dimensions of care while using their intuition and experience to guide the process.
At the population level, data from patient records, wearables, mobile apps, and personal genome sequencing will make personalized medicine a reality. While fully automated radiology is unlikely, access to huge datasets of medical imaging will enable training of machine learning algorithms that can “triage” or check scans, reducing the workload of doctors.
Intelligent walkers, wheelchairs, and exoskeletons will help keep the elderly active while smart home technology will be able to support and monitor them to keep them independent. Robots may begin to enter hospitals carrying out simple tasks like delivering goods to the right room or doing sutures once the needle is correctly placed, but these tasks will only be semi-automated and will require collaboration between humans and robots.
4. Education
The line between the classroom and individual learning will be blurred by 2030. Massive open online courses (MOOCs) will interact with intelligent tutors and other AI technologies to allow personalized education at scale. Computer-based learning won’t replace the classroom, but online tools will help students learn at their own pace using techniques that work for them.
AI-enabled education systems will learn individuals’ preferences, but by aggregating this data they’ll also accelerate education research and the development of new tools. Online teaching will increasingly widen educational access, making learning lifelong, enabling people to retrain, and increasing access to top-quality education in developing countries.
Sophisticated virtual reality will allow students to immerse themselves in historical and fictional worlds or explore environments and scientific objects difficult to engage with in the real world. Digital reading devices will become much smarter too, linking to supplementary information and translating between languages.
5. Low-Resource Communities
In contrast to the dystopian visions of sci-fi, by 2030 AI will help improve life for the poorest members of society. Predictive analytics will let government agencies better allocate limited resources by helping them forecast environmental hazards or building code violations. AI planning could help distribute excess food from restaurants to food banks and shelters before it spoils.
Investment in these areas is under-funded though, so how quickly these capabilities will appear is uncertain. There are fears valueless machine learning could inadvertently discriminate by correlating things with race or gender, or surrogate factors like zip codes. But AI programs are easier to hold accountable than humans, so they’re more likely to help weed out discrimination.
6. Public Safety and Security
By 2030 cities are likely to rely heavily on AI technologies to detect and predict crime. Automatic processing of CCTV and drone footage will make it possible to rapidly spot anomalous behavior. This will not only allow law enforcement to react quickly but also forecast when and where crimes will be committed. Fears that bias and error could lead to people being unduly targeted are justified, but well-thought-out systems could actually counteract human bias and highlight police malpractice.
Techniques like speech and gait analysis could help interrogators and security guards detect suspicious behavior. Contrary to concerns about overly pervasive law enforcement, AI is likely to make policing more targeted and therefore less overbearing.
7. Employment and Workplace
The effects of AI will be felt most profoundly in the workplace. By 2030 AI will be encroaching on skilled professionals like lawyers, financial advisers, and radiologists. As it becomes capable of taking on more roles, organizations will be able to scale rapidly with relatively small workforces.
AI is more likely to replace tasks rather than jobs in the near term, and it will also create new jobs and markets, even if it’s hard to imagine what those will be right now. While it may reduce incomes and job prospects, increasing automation will also lower the cost of goods and services, effectively making everyone richer.
These structural shifts in the economy will require political rather than purely economic responses to ensure these riches are shared. In the short run, this may include resources being pumped into education and re-training, but longer term may require a far more comprehensive social safety net or radical approaches like a guaranteed basic income.
8. Entertainment
Entertainment in 2030 will be interactive, personalized, and immeasurably more engaging than today. Breakthroughs in sensors and hardware will see virtual reality, haptics and companion robots increasingly enter the home. Users will be able to interact with entertainment systems conversationally, and they will show emotion, empathy, and the ability to adapt to environmental cues like the time of day.
Social networks already allow personalized entertainment channels, but the reams of data being collected on usage patterns and preferences will allow media providers to personalize entertainment to unprecedented levels. There are concerns this could endow media conglomerates with unprecedented control over people’s online experiences and the ideas to which they are exposed.
But advances in AI will also make creating your own entertainment far easier and more engaging, whether by helping to compose music or choreograph dances using an avatar. Democratizing the production of high-quality entertainment makes it nearly impossible to predict how highly fluid human tastes for entertainment will develop.
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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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