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#439070 Are Digital Humans the Next Step in ...

In the fictional worlds of film and TV, artificial intelligence has been depicted as so advanced that it is indistinguishable from humans. But what if we’re actually getting closer to a world where AI is capable of thinking and feeling?

Tech company UneeQ is embarking on that journey with its “digital humans.” These avatars act as visual interfaces for customer service chatbots, virtual assistants, and other applications. UneeQ’s digital humans appear lifelike not only in terms of language and tone of voice, but also because of facial movements: raised eyebrows, a tilt of the head, a smile, even a wink. They transform a transaction into an interaction: creepy yet astonishing, human, but not quite.

What lies beneath UneeQ’s digital humans? Their 3D faces are modeled on actual human features. Speech recognition enables the avatar to understand what a person is saying, and natural language processing is used to craft a response. Before the avatar utters a word, specific emotions and facial expressions are encoded within the response.

UneeQ may be part of a larger trend towards humanizing computing. ObEN’s digital avatars serve as virtual identities for celebrities, influencers, gaming characters, and other entities in the media and entertainment industry. Meanwhile, Soul Machines is taking a more biological approach, with a “digital brain” that simulates aspects of the human brain to modulate the emotions “felt” and “expressed” by its “digital people.” Amelia is employing a similar methodology in building its “digital employees.” It emulates parts of the brain involved with memory to respond to queries and, with each interaction, learns to deliver more engaging and personalized experiences.

Shiwali Mohan, an AI systems scientist at the Palo Alto Research Center, is skeptical of these digital beings. “They’re humanlike in their looks and the way they sound, but that in itself is not being human,” she says. “Being human is also how you think, how you approach problems, and how you break them down; and that takes a lot of algorithmic design. Designing for human-level intelligence is a different endeavor than designing graphics that behave like humans. If you think about the problems we’re trying to design these avatars for, we might not need something that looks like a human—it may not even be the right solution path.”

And even if these avatars appear near-human, they still evoke an uncanny valley feeling. “If something looks like a human, we have high expectations of them, but they might behave differently in ways that humans just instinctively know how other humans react. These differences give rise to the uncanny valley feeling,” says Mohan.

Yet the demand is there, with Amelia seeing high adoption of its digital employees across the financial, health care, and retail sectors. “We find that banks and insurance companies, which are so risk-averse, are leading the adoption of such disruptive technologies because they understand that the risk of non-adoption is much greater than the risk of early adoption,” says Chetan Dube, Amelia’s CEO. “Unless they innovate their business models and make them much more efficient digitally, they might be left behind.” Dube adds that the COVID-19 pandemic has accelerated adoption of digital employees in health care and retail as well.

Amelia, Soul Machines, and UneeQ are taking their digital beings a step further, enabling organizations to create avatars themselves using low-code or no-code platforms: Digital Employee Builder for Amelia, Creator for UneeQ, and Digital DNA Studio for Soul Machines. Unreal Engine, a game engine developed by Epic Games, is doing the same with MetaHuman Creator, a tool that allows anyone to create photorealistic digital humans. “The biggest motivation for Digital Employee Builder is to democratize AI,” Dube says.

Mohan is cautious about this approach. “AI has problems with bias creeping in from data sets and into the way it speaks. The AI community is still trying to figure out how to measure and counter that bias,” she says. “[Companies] have to have an AI expert on board that can recommend the right things to build for.”

Despite being wary of the technology, Mohan supports the purpose behind these virtual beings and is optimistic about where they’re headed. “We do need these tools that support humans in different kinds of things. I think the vision is the pro, and I’m behind that vision,” she says. “As we develop more sophisticated AI technology, we would then have to implement novel ways of interacting with that technology. Hopefully, all of that is designed to support humans in their goals.” Continue reading

Posted in Human Robots

#438982 Quantum Computing and Reinforcement ...

Deep reinforcement learning is having a superstar moment.

Powering smarter robots. Simulating human neural networks. Trouncing physicians at medical diagnoses and crushing humanity’s best gamers at Go and Atari. While far from achieving the flexible, quick thinking that comes naturally to humans, this powerful machine learning idea seems unstoppable as a harbinger of better thinking machines.

Except there’s a massive roadblock: they take forever to run. Because the concept behind these algorithms is based on trial and error, a reinforcement learning AI “agent” only learns after being rewarded for its correct decisions. For complex problems, the time it takes an AI agent to try and fail to learn a solution can quickly become untenable.

But what if you could try multiple solutions at once?

This week, an international collaboration led by Dr. Philip Walther at the University of Vienna took the “classic” concept of reinforcement learning and gave it a quantum spin. They designed a hybrid AI that relies on both quantum and run-of-the-mill classic computing, and showed that—thanks to quantum quirkiness—it could simultaneously screen a handful of different ways to solve a problem.

The result is a reinforcement learning AI that learned over 60 percent faster than its non-quantum-enabled peers. This is one of the first tests that shows adding quantum computing can speed up the actual learning process of an AI agent, the authors explained.

Although only challenged with a “toy problem” in the study, the hybrid AI, once scaled, could impact real-world problems such as building an efficient quantum internet. The setup “could readily be integrated within future large-scale quantum communication networks,” the authors wrote.

The Bottleneck
Learning from trial and error comes intuitively to our brains.

Say you’re trying to navigate a new convoluted campground without a map. The goal is to get from the communal bathroom back to your campsite. Dead ends and confusing loops abound. We tackle the problem by deciding to turn either left or right at every branch in the road. One will get us closer to the goal; the other leads to a half hour of walking in circles. Eventually, our brain chemistry rewards correct decisions, so we gradually learn the correct route. (If you’re wondering…yeah, true story.)

Reinforcement learning AI agents operate in a similar trial-and-error way. As a problem becomes more complex, the number—and time—of each trial also skyrockets.

“Even in a moderately realistic environment, it may simply take too long to rationally respond to a given situation,” explained study author Dr. Hans Briegel at the Universität Innsbruck in Austria, who previously led efforts to speed up AI decision-making using quantum mechanics. If there’s pressure that allows “only a certain time for a response, an agent may then be unable to cope with the situation and to learn at all,” he wrote.

Many attempts have tried speeding up reinforcement learning. Giving the AI agent a short-term “memory.” Tapping into neuromorphic computing, which better resembles the brain. In 2014, Briegel and colleagues showed that a “quantum brain” of sorts can help propel an AI agent’s decision-making process after learning. But speeding up the learning process itself has eluded our best attempts.

The Hybrid AI
The new study went straight for that previously untenable jugular.

The team’s key insight was to tap into the best of both worlds—quantum and classical computing. Rather than building an entire reinforcement learning system using quantum mechanics, they turned to a hybrid approach that could prove to be more practical. Here, the AI agent uses quantum weirdness as it’s trying out new approaches—the “trial” in trial and error. The system then passes the baton to a classical computer to give the AI its reward—or not—based on its performance.

At the heart of the quantum “trial” process is a quirk called superposition. Stay with me. Our computers are powered by electrons, which can represent only two states—0 or 1. Quantum mechanics is far weirder, in that photons (particles of light) can simultaneously be both 0 and 1, with a slightly different probability of “leaning towards” one or the other.

This noncommittal oddity is part of what makes quantum computing so powerful. Take our reinforcement learning example of navigating a new campsite. In our classic world, we—and our AI—need to decide between turning left or right at an intersection. In a quantum setup, however, the AI can (in a sense) turn left and right at the same time. So when searching for the correct path back to home base, the quantum system has a leg up in that it can simultaneously explore multiple routes, making it far faster than conventional, consecutive trail and error.

“As a consequence, an agent that can explore its environment in superposition will learn significantly faster than its classical counterpart,” said Briegel.

It’s not all theory. To test out their idea, the team turned to a programmable chip called a nanophotonic processor. Think of it as a CPU-like computer chip, but it processes particles of light—photons—rather than electricity. These light-powered chips have been a long time in the making. Back in 2017, for example, a team from MIT built a fully optical neural network into an optical chip to bolster deep learning.

The chips aren’t all that exotic. Nanophotonic processors act kind of like our eyeglasses, which can carry out complex calculations that transform light that passes through them. In the glasses case, they let people see better. For a light-based computer chip, it allows computation. Rather than using electrical cables, the chips use “wave guides” to shuttle photons and perform calculations based on their interactions.

The “error” or “reward” part of the new hardware comes from a classical computer. The nanophotonic processor is coupled to a traditional computer, where the latter provides the quantum circuit with feedback—that is, whether to reward a solution or not. This setup, the team explains, allows them to more objectively judge any speed-ups in learning in real time.

In this way, a hybrid reinforcement learning agent alternates between quantum and classical computing, trying out ideas in wibbly-wobbly “multiverse” land while obtaining feedback in grounded, classic physics “normality.”

A Quantum Boost
In simulations using 10,000 AI agents and actual experimental data from 165 trials, the hybrid approach, when challenged with a more complex problem, showed a clear leg up.

The key word is “complex.” The team found that if an AI agent has a high chance of figuring out the solution anyway—as for a simple problem—then classical computing works pretty well. The quantum advantage blossoms when the task becomes more complex or difficult, allowing quantum mechanics to fully flex its superposition muscles. For these problems, the hybrid AI was 63 percent faster at learning a solution compared to traditional reinforcement learning, decreasing its learning effort from 270 guesses to 100.

Now that scientists have shown a quantum boost for reinforcement learning speeds, the race for next-generation computing is even more lit. Photonics hardware required for long-range light-based communications is rapidly shrinking, while improving signal quality. The partial-quantum setup could “aid specifically in problems where frequent search is needed, for example, network routing problems” that’s prevalent for a smooth-running internet, the authors wrote. With a quantum boost, reinforcement learning may be able to tackle far more complex problems—those in the real world—than currently possible.

“We are just at the beginning of understanding the possibilities of quantum artificial intelligence,” said lead author Walther.

Image Credit: Oleg Gamulinskiy from Pixabay Continue reading

Posted in Human Robots

#437745 Video Friday: Japan’s Giant Gundam ...

Video Friday is your weekly selection of awesome robotics videos, collected by your Automaton bloggers. We’ll also be posting a weekly calendar of upcoming robotics events for the next few months; here’s what we have so far (send us your events!):

AWS Cloud Robotics Summit – August 18-19, 2020 – [Online Conference]
CLAWAR 2020 – August 24-26, 2020 – [Virtual Conference]
ICUAS 2020 – September 1-4, 2020 – Athens, Greece
ICRES 2020 – September 28-29, 2020 – Taipei, Taiwan
AUVSI EXPONENTIAL 2020 – October 5-8, 2020 – [Online Conference]
IROS 2020 – October 25-29, 2020 – Las Vegas, Nev., USA
ICSR 2020 – November 14-16, 2020 – Golden, Co., USA
Let us know if you have suggestions for next week, and enjoy today’s videos.

It’s coming together—literally! Japan’s giant Gundam appears nearly finished and ready for its first steps. In a recent video, Gundam Factory Yokohama, which is constructing the 18-meter-tall, 25-ton walking robot, provided an update on the project. The video shows the Gundam getting its head attached—after being blessed by Shinto priests.

In the video update, they say the project is “steadily progressing” and further details will be announced around the end of September.

[ Gundam Factory Yokohama ]

Creating robots with emotional personalities will transform the usability of robots in the real-world. As previous emotive social robots are mostly based on statically stable robots whose mobility is limited, this work develops an animation to real-world pipeline that enables dynamic bipedal robots that can twist, wiggle, and walk to behave with emotions.

So that’s where Cassie’s eyes go.

[ Berkeley ]

Now that the DARPA SubT Cave Circuit is all virtual, here’s a good reminder of how it’ll work.

[ SubT ]

Since July 20, anyone 11+ years of age must wear a mask in closed public places in France. This measure also is highly recommended in many European, African and Persian Gulf countries. To support businesses and public places, SoftBank Robotics Europe unveils a new feature with Pepper: AI Face Mask Detection.

[ Softbank ]

University of Michigan researchers are developing new origami inspired methods for designing, fabricating and actuating micro-robots using heat.These improvements will expand the mechanical capabilities of the tiny bots, allowing them to fold into more complex shapes.

[ University of Michigan ]

Suzumori Endo Lab, Tokyo Tech has created various types of IPMC robots. Those robots are fabricated by novel 3D fabrication methods.

[ Suzimori Endo Lab ]

The most explode-y of drones manages not to explode this time.

[ SpaceX ]

At Amazon, we’re constantly innovating to support our employees, customers, and communities as effectively as possible. As our fulfillment and delivery teams have been hard at work supplying customers with items during the pandemic, Amazon’s robotics team has been working behind the scenes to re-engineer bots and processes to increase safety in our fulfillment centers.

While some folks are able to do their jobs at home with just a laptop and internet connection, it’s not that simple for other employees at Amazon, including those who spend their days building and testing robots. Some engineers have turned their homes into R&D labs to continue building these new technologies to better serve our customers and employees. Their creativity and resourcefulness to keep our important programs going is inspiring.

[ Amazon ]

Australian Army soldiers from 2nd/14th Light Horse Regiment (Queensland Mounted Infantry) demonstrated the PD-100 Black Hornet Nano unmanned aircraft vehicle during a training exercise at Shoalwater Bay Training Area, Queensland, on 4 May 2018.

This robot has been around for a long time—maybe 10 years or more? It makes you wonder what the next generation will look like, and if they can manage to make it even smaller.

[ FLIR ]

Event-based cameras are bio-inspired vision sensors whose pixels work independently from each other and respond asynchronously to brightness changes, with microsecond resolution. Their advantages make it possible to tackle challenging scenarios in robotics, such as high-speed and high dynamic range scenes. We present a solution to the problem of visual odometry from the data acquired by a stereo event-based camera rig.

[ Paper ] via [ HKUST ]

Emys can help keep kindergarteners sitting still for a long time, which is not small feat!

[ Emys ]

Introducing the RoboMaster EP Core, an advanced educational robot that was built to take learning to the next level and provides an all-in-one solution for STEAM-based classrooms everywhere, offering AI and programming projects for students of all ages and experience levels.

[ DJI ]

This Dutch food company Heemskerk uses ABB robots to automate their order picking. Their new solution reduces the amount of time the fresh produce spends in the supply chain, extending its shelf life, minimizing wastage, and creating a more sustainable solution for the fresh food industry.

[ ABB ]

This week’s episode of Pass the Torque features NASA’s Satellite Servicing Projects Division (NExIS) Robotics Engineer, Zakiya Tomlinson.

[ NASA ]

Massachusetts has been challenging Silicon Valley as the robotics capital of the United States. They’re not winning, yet. But they’re catching up.

[ MassTech ]

San Francisco-based Formant is letting anyone remotely take its Spot robot for a walk. Watch The Robot Report editors, based in Boston, take Spot for a walk around Golden Gate Park.

You can apply for this experience through Formant at the link below.

[ Formant ] via [ TRR ]

Thanks Steve!

An Institute for Advanced Study Seminar on “Theoretical Machine Learning,” featuring Peter Stone from UT Austin.

For autonomous robots to operate in the open, dynamically changing world, they will need to be able to learn a robust set of skills from relatively little experience. This talk begins by introducing Grounded Simulation Learning as a way to bridge the so-called reality gap between simulators and the real world in order to enable transfer learning from simulation to a real robot. It then introduces two new algorithms for imitation learning from observation that enable a robot to mimic demonstrated skills from state-only trajectories, without any knowledge of the actions selected by the demonstrator. Connections to theoretical advances in off-policy reinforcement learning will be highlighted throughout.

[ IAS ] Continue reading

Posted in Human Robots

#437673 Can AI and Automation Deliver a COVID-19 ...

Illustration: Marysia Machulska

Within moments of meeting each other at a conference last year, Nathan Collins and Yann Gaston-Mathé began devising a plan to work together. Gaston-Mathé runs a startup that applies automated software to the design of new drug candidates. Collins leads a team that uses an automated chemistry platform to synthesize new drug candidates.

“There was an obvious synergy between their technology and ours,” recalls Gaston-Mathé, CEO and cofounder of Paris-based Iktos.

In late 2019, the pair launched a project to create a brand-new antiviral drug that would block a specific protein exploited by influenza viruses. Then the COVID-19 pandemic erupted across the world stage, and Gaston-Mathé and Collins learned that the viral culprit, SARS-CoV-2, relied on a protein that was 97 percent similar to their influenza protein. The partners pivoted.

Their companies are just two of hundreds of biotech firms eager to overhaul the drug-discovery process, often with the aid of artificial intelligence (AI) tools. The first set of antiviral drugs to treat COVID-19 will likely come from sifting through existing drugs. Remdesivir, for example, was originally developed to treat Ebola, and it has been shown to speed the recovery of hospitalized COVID-19 patients. But a drug made for one condition often has side effects and limited potency when applied to another. If researchers can produce an ­antiviral that specifically targets SARS-CoV-2, the drug would likely be safer and more effective than a repurposed drug.

There’s one big problem: Traditional drug discovery is far too slow to react to a pandemic. Designing a drug from scratch typically takes three to five years—and that’s before human clinical trials. “Our goal, with the combination of AI and automation, is to reduce that down to six months or less,” says Collins, who is chief strategy officer at SRI Biosciences, a division of the Silicon Valley research nonprofit SRI International. “We want to get this to be very, very fast.”

That sentiment is shared by small biotech firms and big pharmaceutical companies alike, many of which are now ramping up automated technologies backed by supercomputing power to predict, design, and test new antivirals—for this pandemic as well as the next—with unprecedented speed and scope.

“The entire industry is embracing these tools,” says Kara Carter, president of the International Society for Antiviral Research and executive vice president of infectious disease at Evotec, a drug-discovery company in Hamburg. “Not only do we need [new antivirals] to treat the SARS-CoV-2 infection in the population, which is probably here to stay, but we’ll also need them to treat future agents that arrive.”

There are currentlyabout 200 known viruses that infect humans. Although viruses represent less than 14 percent of all known human pathogens, they make up two-thirds of all new human pathogens discovered since 1980.

Antiviral drugs are fundamentally different from vaccines, which teach a person’s immune system to mount a defense against a viral invader, and antibody treatments, which enhance the body’s immune response. By contrast, anti­virals are chemical compounds that directly block a virus after a person has become infected. They do this by binding to specific proteins and preventing them from functioning, so that the virus cannot copy itself or enter or exit a cell.

The SARS-CoV-2 virus has an estimated 25 to 29 proteins, but not all of them are suitable drug targets. Researchers are investigating, among other targets, the virus’s exterior spike protein, which binds to a receptor on a human cell; two scissorlike enzymes, called proteases, that cut up long strings of viral proteins into functional pieces inside the cell; and a polymerase complex that makes the cell churn out copies of the virus’s genetic material, in the form of single-stranded RNA.

But it’s not enough for a drug candidate to simply attach to a target protein. Chemists also consider how tightly the compound binds to its target, whether it binds to other things as well, how quickly it metabolizes in the body, and so on. A drug candidate may have 10 to 20 such objectives. “Very often those objectives can appear to be anticorrelated or contradictory with each other,” says Gaston-Mathé.

Compared with antibiotics, antiviral drug discovery has proceeded at a snail’s pace. Scientists advanced from isolating the first antibacterial molecules in 1910 to developing an arsenal of powerful antibiotics by 1944. By contrast, it took until 1951 for researchers to be able to routinely grow large amounts of virus particles in cells in a dish, a breakthrough that earned the inventors a Nobel Prize in Medicine in 1954.

And the lag between the discovery of a virus and the creation of a treatment can be heartbreaking. According to the World Health Organization, 71 million people worldwide have chronic hepatitis C, a major cause of liver cancer. The virus that causes the infection was discovered in 1989, but effective antiviral drugs didn’t hit the market until 2014.

While many antibiotics work on a range of microbes, most antivirals are highly specific to a single virus—what those in the business call “one bug, one drug.” It takes a detailed understanding of a virus to develop an antiviral against it, says Che Colpitts, a virologist at Queen’s University, in Canada, who works on antivirals against RNA viruses. “When a new virus emerges, like SARS-CoV-2, we’re at a big disadvantage.”

Making drugs to stop viruses is hard for three main reasons. First, viruses are the Spartans of the pathogen world: They’re frugal, brutal, and expert at evading the human immune system. About 20 to 250 nanometers in diameter, viruses rely on just a few parts to operate, hijacking host cells to reproduce and often destroying those cells upon departure. They employ tricks to camouflage their presence from the host’s immune system, including preventing infected cells from sending out molecular distress beacons. “Viruses are really small, so they only have a few components, so there’s not that many drug targets available to start with,” says Colpitts.

Second, viruses replicate quickly, typically doubling in number in hours or days. This constant copying of their genetic material enables viruses to evolve quickly, producing mutations able to sidestep drug effects. The virus that causes AIDS soon develops resistance when exposed to a single drug. That’s why a cocktail of antiviral drugs is used to treat HIV infection.

Finally, unlike bacteria, which can exist independently outside human cells, viruses invade human cells to propagate, so any drug designed to eliminate a virus needs to spare the host cell. A drug that fails to distinguish between a virus and a cell can cause serious side effects. “Discriminating between the two is really quite difficult,” says Evotec’s Carter, who has worked in antiviral drug discovery for over three decades.

And then there’s the money barrier. Developing antivirals is rarely profitable. Health-policy researchers at the London School of Economics recently estimated that the average cost of developing a new drug is US $1 billion, and up to $2.8 billion for cancer and other specialty drugs. Because antivirals are usually taken for only short periods of time or during short outbreaks of disease, companies rarely recoup what they spent developing the drug, much less turn a profit, says Carter.

To change the status quo, drug discovery needs fresh approaches that leverage new technologies, rather than incremental improvements, says Christian Tidona, managing director of BioMed X, an independent research institute in Heidelberg, Germany. “We need breakthroughs.”

Putting Drug Development on Autopilot
Earlier this year, SRI Biosciences and Iktos began collaborating on a way to use artificial intelligence and automated chemistry to rapidly identify new drugs to target the COVID-19 virus. Within four months, they had designed and synthesized a first round of antiviral candidates. Here’s how they’re doing it.

1/5

STEP 1: Iktos’s AI platform uses deep-learning algorithms in an iterative process to come up with new molecular structures likely to bind to and disable a specific coronavirus protein. Illustrations: Chris Philpot

2/5

STEP 2: SRI Biosciences’s SynFini system is a three-part automated chemistry suite for producing new compounds. Starting with a target compound from Iktos, SynRoute uses machine learning to analyze and optimize routes for creating that compound, with results in about 10 seconds. It prioritizes routes based on cost, likelihood of success, and ease of implementation.

3/5

STEP 3: SynJet, an automated inkjet printer platform, tests the routes by printing out tiny quantities of chemical ingredients to see how they react. If the right compound is produced, the platform tests it.

4/5

STEP 4: AutoSyn, an automated tabletop chemical plant, synthesizes milligrams to grams of the desired compound for further testing. Computer-selected “maps” dictate paths through the plant’s modular components.

5/5

STEP 5: The most promising compounds are tested against live virus samples.

Previous
Next

Iktos’s AI platform was created by a medicinal chemist and an AI expert. To tackle SARS-CoV-2, the company used generative models—deep-learning algorithms that generate new data—to “imagine” molecular structures with a good chance of disabling a key coronavirus protein.

For a new drug target, the software proposes and evaluates roughly 1 million compounds, says Gaston-Mathé. It’s an iterative process: At each step, the system generates 100 virtual compounds, which are tested in silico with predictive models to see how closely they meet the objectives. The test results are then used to design the next batch of compounds. “It’s like we have a very, very fast chemist who is designing compounds, testing compounds, getting back the data, then designing another batch of compounds,” he says.

The computer isn’t as smart as a human chemist, Gaston-Mathé notes, but it’s much faster, so it can explore far more of what people in the field call “chemical space”—the set of all possible organic compounds. Unexplored chemical space is huge: Biochemists estimate that there are at least 1063 possible druglike molecules, and that 99.9 percent of all possible small molecules or compounds have never been synthesized.

Still, designing a chemical compound isn’t the hardest part of creating a new drug. After a drug candidate is designed, it must be synthesized, and the highly manual process for synthesizing a new chemical hasn’t changed much in 200 years. It can take days to plan a synthesis process and then months to years to optimize it for manufacture.

That’s why Gaston-Mathé was eager to send Iktos’s AI-generated designs to Collins’s team at SRI Biosciences. With $13.8 million from the Defense Advanced Research Projects Agency, SRI Biosciences spent the last four years automating the synthesis process. The company’s automated suite of three technologies, called SynFini, can produce new chemical compounds in just hours or days, says Collins.

First, machine-learning software devises possible routes for making a desired molecule. Next, an inkjet printer platform tests the routes by printing out and mixing tiny quantities of chemical ingredients to see how they react with one another; if the right compound is produced, the platform runs tests on it. Finally, a tabletop chemical plant synthesizes milligrams to grams of the desired compound.

Less than four months after Iktos and SRI Biosciences announced their collaboration, they had designed and synthesized a first round of antiviral candidates for SARS-CoV-2. Now they’re testing how well the compounds work on actual samples of the virus.

Out of 10
63 possible druglike molecules, 99.9 percent have never been synthesized.

Theirs isn’t the only collaborationapplying new tools to drug discovery. In late March, Alex Zhavoronkov, CEO of Hong Kong–based Insilico Medicine, came across a YouTube video showing three virtual-reality avatars positioning colorful, sticklike fragments in the side of a bulbous blue protein. The three researchers were using VR to explore how compounds might bind to a SARS-CoV-2 enzyme. Zhavoronkov contacted the startup that created the simulation—Nanome, in San Diego—and invited it to examine Insilico’s ­AI-generated molecules in virtual reality.

Insilico runs an AI platform that uses biological data to train deep-learning algorithms, then uses those algorithms to identify molecules with druglike features that will likely bind to a protein target. A four-day training sprint in late January yielded 100 molecules that appear to bind to an important SARS-CoV-2 protease. The company recently began synthesizing some of those molecules for laboratory testing.

Nanome’s VR software, meanwhile, allows researchers to import a molecular structure, then view and manipulate it on the scale of individual atoms. Like human chess players who use computer programs to explore potential moves, chemists can use VR to predict how to make molecules more druglike, says Nanome CEO Steve McCloskey. “The tighter the interface between the human and the computer, the more information goes both ways,” he says.

Zhavoronkov sent data about several of Insilico’s compounds to Nanome, which re-created them in VR. Nanome’s chemist demonstrated chemical tweaks to potentially improve each compound. “It was a very good experience,” says Zhavoronkov.

Meanwhile, in March, Takeda Pharmaceutical Co., of Japan, invited Schrödinger, a New York–based company that develops chemical-simulation software, to join an alliance working on antivirals. Schrödinger’s AI focuses on the physics of how proteins interact with small molecules and one another.

The software sifts through billions of molecules per week to predict a compound’s properties, and it optimizes for multiple desired properties simultaneously, says Karen Akinsanya, chief biomedical scientist and head of discovery R&D at Schrödinger. “There’s a huge sense of urgency here to come up with a potent molecule, but also to come up with molecules that are going to be well tolerated” by the body, she says. Drug developers are seeking compounds that can be broadly used and easily administered, such as an oral drug rather than an intravenous drug, she adds.

Schrödinger evaluated four protein targets and performed virtual screens for two of them, a computing-intensive process. In June, Google Cloud donated the equivalent of 16 million hours of Nvidia GPU time for the company’s calculations. Next, the alliance’s drug companies will synthesize and test the most promising compounds identified by the virtual screens.

Other companies, including Amazon Web Services, IBM, and Intel, as well as several U.S. national labs are also donating time and resources to the Covid-19 High Performance Computing Consortium. The consortium is supporting 87 projects, which now have access to 6.8 million CPU cores, 50,000 GPUs, and 600 petaflops of computational resources.

While advanced technologies could transform early drug discovery, any new drug candidate still has a long road after that. It must be tested in animals, manufactured in large batches for clinical trials, then tested in a series of trials that, for antivirals, lasts an average of seven years.

In May, the BioMed X Institute in Germany launched a five-year project to build a Rapid Antiviral Response Platform, which would speed drug discovery all the way through manufacturing for clinical trials. The €40 million ($47 million) project, backed by drug companies, will identify ­outside-the-box proposals from young scientists, then provide space and funding to develop their ideas.

“We’ll focus on technologies that allow us to go from identification of a new virus to 10,000 doses of a novel potential therapeutic ready for trials in less than six months,” says BioMed X’s Tidona, who leads the project.

While a vaccine will likely arrive long before a bespoke antiviral does, experts expect COVID-19 to be with us for a long time, so the effort to develop a direct-acting, potent antiviral continues. Plus, having new antivirals—and tools to rapidly create more—can only help us prepare for the next pandemic, whether it comes next month or in another 102 years.

“We’ve got to start thinking differently about how to be more responsive to these kinds of threats,” says Collins. “It’s pushing us out of our comfort zones.”

This article appears in the October 2020 print issue as “Automating Antivirals.” Continue reading

Posted in Human Robots

#437261 How AI Will Make Drug Discovery ...

If you had to guess how long it takes for a drug to go from an idea to your pharmacy, what would you guess? Three years? Five years? How about the cost? $30 million? $100 million?

Well, here’s the sobering truth: 90 percent of all drug possibilities fail. The few that do succeed take an average of 10 years to reach the market and cost anywhere from $2.5 billion to $12 billion to get there.

But what if we could generate novel molecules to target any disease, overnight, ready for clinical trials? Imagine leveraging machine learning to accomplish with 50 people what the pharmaceutical industry can barely do with an army of 5,000.

Welcome to the future of AI and low-cost, ultra-fast, and personalized drug discovery. Let’s dive in.

GANs & Drugs
Around 2012, computer scientist-turned-biophysicist Alex Zhavoronkov started to notice that artificial intelligence was getting increasingly good at image, voice, and text recognition. He knew that all three tasks shared a critical commonality. In each, massive datasets were available, making it easy to train up an AI.

But similar datasets were present in pharmacology. So, back in 2014, Zhavoronkov started wondering if he could use these datasets and AI to significantly speed up the drug discovery process. He’d heard about a new technique in artificial intelligence known as generative adversarial networks (or GANs). By pitting two neural nets against one another (adversarial), the system can start with minimal instructions and produce novel outcomes (generative). At the time, researchers had been using GANs to do things like design new objects or create one-of-a-kind, fake human faces, but Zhavoronkov wanted to apply them to pharmacology.

He figured GANs would allow researchers to verbally describe drug attributes: “The compound should inhibit protein X at concentration Y with minimal side effects in humans,” and then the AI could construct the molecule from scratch. To turn his idea into reality, Zhavoronkov set up Insilico Medicine on the campus of Johns Hopkins University in Baltimore, Maryland, and rolled up his sleeves.

Instead of beginning their process in some exotic locale, Insilico’s “drug discovery engine” sifts millions of data samples to determine the signature biological characteristics of specific diseases. The engine then identifies the most promising treatment targets and—using GANs—generates molecules (that is, baby drugs) perfectly suited for them. “The result is an explosion in potential drug targets and a much more efficient testing process,” says Zhavoronkov. “AI allows us to do with fifty people what a typical drug company does with five thousand.”

The results have turned what was once a decade-long war into a month-long skirmish.

In late 2018, for example, Insilico was generating novel molecules in fewer than 46 days, and this included not just the initial discovery, but also the synthesis of the drug and its experimental validation in computer simulations.

Right now, they’re using the system to hunt down new drugs for cancer, aging, fibrosis, Parkinson’s, Alzheimer’s, ALS, diabetes, and many others. The first drug to result from this work, a treatment for hair loss, is slated to start Phase I trials by the end of 2020.

They’re also in the early stages of using AI to predict the outcomes of clinical trials in advance of the trial. If successful, this technique will enable researchers to strip a bundle of time and money out of the traditional testing process.

Protein Folding
Beyond inventing new drugs, AI is also being used by other scientists to identify new drug targets—that is, the place to which a drug binds in the body and another key part of the drug discovery process.

Between 1980 and 2006, despite an annual investment of $30 billion, researchers only managed to find about five new drug targets a year. The trouble is complexity. Most potential drug targets are proteins, and a protein’s structure—meaning the way a 2D sequence of amino acids folds into a 3D protein—determines its function.

But a protein with merely a hundred amino acids (a rather small protein) can produce a googol-cubed worth of potential shapes—that’s a one followed by three hundred zeroes. This is also why protein-folding has long been considered an intractably hard problem for even the most powerful of supercomputers.

Back in 1994, to monitor supercomputers’ progress in protein-folding, a biannual competition was created. Until 2018, success was fairly rare. But then the creators of DeepMind turned their neural networks loose on the problem. They created an AI that mines enormous datasets to determine the most likely distance between a protein’s base pairs and the angles of their chemical bonds—aka, the basics of protein-folding. They called it AlphaFold.

On its first foray into the competition, contestant AIs were given 43 protein-folding problems to solve. AlphaFold got 25 right. The second-place team managed a meager three. By predicting the elusive ways in which various proteins fold on the basis of their amino acid sequences, AlphaFold may soon have a tremendous impact in aiding drug discovery and fighting some of today’s most intractable diseases.

Drug Delivery
Another theater of war for improved drugs is the realm of drug delivery. Even here, converging exponential technologies are paving the way for massive implications in both human health and industry shifts.

One key contender is CRISPR, the fast-advancing gene-editing technology that stands to revolutionize synthetic biology and treatment of genetically linked diseases. And researchers have now demonstrated how this tool can be applied to create materials that shape-shift on command. Think: materials that dissolve instantaneously when faced with a programmed stimulus, releasing a specified drug at a highly targeted location.

Yet another potential boon for targeted drug delivery is nanotechnology, whereby medical nanorobots have now been used to fight incidences of cancer. In a recent review of medical micro- and nanorobotics, lead authors (from the University of Texas at Austin and University of California, San Diego) found numerous successful tests of in vivo operation of medical micro- and nanorobots.

Drugs From the Future
Covid-19 is uniting the global scientific community with its urgency, prompting scientists to cast aside nation-specific territorialism, research secrecy, and academic publishing politics in favor of expedited therapeutic and vaccine development efforts. And in the wake of rapid acceleration across healthcare technologies, Big Pharma is an area worth watching right now, no matter your industry. Converging technologies will soon enable extraordinary strides in longevity and disease prevention, with companies like Insilico leading the charge.

Riding the convergence of massive datasets, skyrocketing computational power, quantum computing, cognitive surplus capabilities, and remarkable innovations in AI, we are not far from a world in which personalized drugs, delivered directly to specified targets, will graduate from science fiction to the standard of care.

Rejuvenational biotechnology will be commercially available sooner than you think. When I asked Alex for his own projection, he set the timeline at “maybe 20 years—that’s a reasonable horizon for tangible rejuvenational biotechnology.”

How might you use an extra 20 or more healthy years in your life? What impact would you be able to make?

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This article originally appeared on diamandis.com. Read the original article here.

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