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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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Malthus had a fever dream in the 1790s. While the world was marveling in the first manifestations of modern science and technology and the industrial revolution that was just beginning, he was concerned. He saw the exponential growth in the human population as a terrible problem for the species—an existential threat. He was afraid the human population would overshoot the availability of resources, and then things would really hit the fan.
“Famine seems to be the last, the most dreadful resource of nature. The power of population is so superior to the power of the earth to produce subsistence for man, that premature death must in some shape or other visit the human race. The vices of mankind are active and able ministers of depopulation.”
So Malthus wrote in his famous text, an essay on the principles of population.
But Malthus was wrong. Not just in his proposed solution, which was to stop giving aid and food to the poor so that they wouldn’t explode in population. His prediction was also wrong: there was no great, overwhelming famine that caused the population to stay at the levels of the 1790s. Instead, the world population—with a few dips—has continued to grow exponentially ever since. And it’s still growing.
There have concurrently been developments in agriculture and medicine and, in the 20th century, the Green Revolution, in which Norman Borlaug ensured that countries adopted high-yield varieties of crops—the first precursors to modern ideas of genetically engineering food to produce better crops and more growth. The world was able to produce an astonishing amount of food—enough, in the modern era, for ten billion people. It is only a grave injustice in the way that food is distributed that means 12 percent of the world goes hungry, and we still have starvation. But, aside from that, we were saved by the majesty of another kind of exponential growth; the population grew, but the ability to produce food grew faster.
In so much of the world around us today, there’s the same old story. Take exploitation of fossil fuels: here, there is another exponential race. The exponential growth of our ability to mine coal, extract natural gas, refine oil from ever more complex hydrocarbons: this is pitted against our growing appetite. The stock market is built on exponential growth; you cannot provide compound interest unless the economy grows by a certain percentage a year.
“This relentless and ruthless expectation—that technology will continue to improve in ways we can’t foresee—is not just baked into share prices, but into the very survival of our species.”
When the economy fails to grow exponentially, it’s considered a crisis: a financial catastrophe. This expectation penetrates down to individual investors. In the cryptocurrency markets—hardly immune from bubbles, the bull-and-bear cycle of economics—the traders’ saying is “Buy the hype, sell the news.” Before an announcement is made, the expectation of growth, of a boost—the psychological shift—is almost invariably worth more than whatever the major announcement turns out to be. The idea of growth is baked into the share price, to the extent that even good news can often cause the price to dip when it’s delivered.
In the same way, this relentless and ruthless expectation—that technology will continue to improve in ways we can’t foresee—is not just baked into share prices, but into the very survival of our species. A third of Earth’s soil has been acutely degraded due to agriculture; we are looming on the brink of a topsoil crisis. In less relentless times, we may have tried to solve the problem by letting the fields lie fallow for a few years. But that’s no longer an option: if we do so, people will starve. Instead, we look to a second Green Revolution—genetically modified crops, or hydroponics—to save us.
Climate change is considered by many to be an existential threat. The Intergovernmental Panel on Climate Change has already put their faith in the exponential growth of technology. Many of the scenarios where they can successfully imagine the human race dealing with the climate crisis involve the development and widespread deployment of carbon capture and storage technology. Our hope for the future already has built-in expectations of exponential growth in our technology in this field. Alongside this, to reduce carbon emissions to zero on the timescales we need to, we will surely require new technologies in renewable energy, energy efficiency, and electrification of the transport system.
Without exponential growth in technology continuing, then, we are doomed. Humanity finds itself on a treadmill that’s rapidly accelerating, with the risk of plunging into the abyss if we can’t keep up the pace. Yet this very acceleration could also pose an existential threat. As our global system becomes more interconnected and complex, chaos theory takes over: the economics of a town in Macedonia can influence a US presidential election; critical infrastructure can be brought down by cybercriminals.
New threats, such as biotechnology, nanotechnology, or a generalized artificial intelligence, could put incredible power—power over the entire species—into the hands of a small number of people. We are faced with a paradox: the continued existence of our system depends on the exponential growth of our capacities outpacing the exponential growth of our needs and desires. Yet this very growth will create threats that are unimaginably larger than any humans have faced before in history.
“It is necessary that we understand the consequences and prospects for exponential growth: that we understand the nature of the race that we’re in.”
Neo-Luddites may find satisfaction in rejecting the ill-effects of technology, but they will still live in a society where technology is the lifeblood that keeps the whole system pumping. Now, more than ever, it is necessary that we understand the consequences and prospects for exponential growth: that we understand the nature of the race that we’re in.
If we decide that limitless exponential growth on a finite planet is unsustainable, we need to plan for the transition to a new way of living before our ability to accelerate runs out. If we require new technologies or fields of study to enable this growth to continue, we must focus our efforts on these before anything else. If we want to survive the 21st century without major catastrophe, we don’t have a choice but to understand it. Almost by default, we’re all accelerationists now.
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Quantum computers could give the machine learning algorithms at the heart of modern artificial intelligence a dramatic speed up, but how far off are we? An international group of researchers has outlined the barriers that still need to be overcome.
This year has seen a surge of interest in quantum computing, driven in part by Google’s announcement that it will demonstrate “quantum supremacy” by the end of 2017. That means solving a problem beyond the capabilities of normal computers, which the company predicts will take 49 qubits—the quantum computing equivalent of bits.
As impressive as such a feat would be, the demonstration is likely to be on an esoteric problem that stacks the odds heavily in the quantum processor’s favor, and getting quantum computers to carry out practically useful calculations will take a lot more work.
But these devices hold great promise for solving problems in fields as diverse as cryptography or weather forecasting. One application people are particularly excited about is whether they could be used to supercharge the machine learning algorithms already transforming the modern world.
The potential is summarized in a recent review paper in the journal Nature written by a group of experts from the emerging field of quantum machine learning.
“Classical machine learning methods such as deep neural networks frequently have the feature that they can both recognize statistical patterns in data and produce data that possess the same statistical patterns: they recognize the patterns that they produce,” they write.
“This observation suggests the following hope. If small quantum information processors can produce statistical patterns that are computationally difficult for a classical computer to produce, then perhaps they can also recognize patterns that are equally difficult to recognize classically.”
Because of the way quantum computers work—taking advantage of strange quantum mechanical effects like entanglement and superposition—algorithms running on them should in principle be able to solve problems much faster than the best known classical algorithms, a phenomenon known as quantum speedup.
Designing these algorithms is tricky work, but the authors of the review note that there has been significant progress in recent years. They highlight multiple quantum algorithms exhibiting quantum speedup that could act as subroutines, or building blocks, for quantum machine learning programs.
We still don’t have the hardware to implement these algorithms, but according to the researchers the challenge is a technical one and clear paths to overcoming them exist. More challenging, they say, are four fundamental conceptual problems that could limit the applicability of quantum machine learning.
The first two are the input and output problems. Quantum computers, unsurprisingly, deal with quantum data, but the majority of the problems humans want to solve relate to the classical world. Translating significant amounts of classical data into the quantum systems can take so much time it can cancel out the benefits of the faster processing speeds, and the same is true of reading out the solution at the end.
The input problem could be mitigated to some extent by the development of quantum random access memory (qRAM)—the equivalent to RAM in a conventional computer used to provide the machine with quick access to its working memory. A qRAM can be configured to store classical data but allow the quantum computers to access all that information simultaneously as a superposition, which is required for a variety of quantum algorithms. But the authors note this is still a considerable engineering challenge and may not be sustainable for big data problems.
Closely related to the input/output problem is the costing problem. At present, the authors say very little is known about how many gates—or operations—a quantum machine learning algorithm will require to solve a given problem when operated on real-world devices. It’s expected that on highly complex problems they will offer considerable improvements over classical computers, but it’s not clear how big problems have to be before this becomes apparent.
Finally, whether or when these advantages kick in may be hard to prove, something the authors call the benchmarking problem. Claiming that a quantum algorithm can outperform any classical machine learning approach requires extensive testing against these other techniques that may not be feasible.
They suggest that this could be sidestepped by lowering the standards quantum machine learning algorithms are currently held to. This makes sense, as it doesn’t really matter whether an algorithm is intrinsically faster than all possible classical ones, as long as it’s faster than all the existing ones.
Another way of avoiding some of these problems is to apply these techniques directly to quantum data, the actual states generated by quantum systems and processes. The authors say this is probably the most promising near-term application for quantum machine learning and has the added benefit that any insights can be fed back into the design of better hardware.
“This would enable a virtuous cycle of innovation similar to that which occurred in classical computing, wherein each generation of processors is then leveraged to design the next-generation processors,” they conclude.
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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, a computer scientist, former president of the Association for the Advancement of Artificial Intelligence, and managing director of Microsoft Research's main Redmond lab. Every five years a panel… read more Continue reading