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      Physics and the machine-learning “black box”

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      Machine-learning algorithms are often referred to as a “black box.” Once data are put into an algorithm, it’s not always known exactly how the algorithm arrives at its prediction. This can be particularly frustrating when things go wrong. A new mechanical engineering (MechE) course at MIT teaches students how to tackle the “black box” problem, through a combination of data science and physics-based engineering.

      In class 2.C161 (Physical Systems Modeling and Design Using Machine Learning), Professor George Barbastathis demonstrates how mechanical engineers can use their unique knowledge of physical systems to keep algorithms in check and develop more accurate predictions.

      “I wanted to take 2.C161 because machine-learning models are usually a “black box,” but this class taught us how to construct a system model that is informed by physics so we can peek inside,” explains Crystal Owens, a mechanical engineering graduate student who took the course in spring 2021.

      As chair of the Committee on the Strategic Integration of Data Science into Mechanical Engineering, Barbastathis has had many conversations with mechanical engineering students, researchers, and faculty to better understand the challenges and successes they’ve had using machine learning in their work.

      “One comment we heard frequently was that these colleagues can see the value of data science methods for problems they are facing in their mechanical engineering-centric research; yet they are lacking the tools to make the most out of it,” says Barbastathis. “Mechanical, civil, electrical, and other types of engineers want a fundamental understanding of data principles without having to convert themselves to being full-time data scientists or AI researchers.”

      Additionally, as mechanical engineering students move on from MIT to their careers, many will need to manage data scientists on their teams someday. Barbastathis hopes to set these students up for success with class 2.C161.

      Bridging MechE and the MIT Schwartzman College of Computing

      Class 2.C161 is part of the MIT Schwartzman College of Computing “Computing Core.” The goal of these classes is to connect data science and physics-based engineering disciplines, like mechanical engineering. Students take the course alongside 6.C402 (Modeling with Machine Learning: from Algorithms to Applications), taught by professors of electrical engineering and computer science Regina Barzilay and Tommi Jaakkola.

      The two classes are taught concurrently during the semester, exposing students to both fundamentals in machine learning and domain-specific applications in mechanical engineering.

      In 2.C161, Barbastathis highlights how complementary physics-based engineering and data science are. Physical laws present a number of ambiguities and unknowns, ranging from temperature and humidity to electromagnetic forces. Data science can be used to predict these physical phenomena. Meanwhile, having an understanding of physical systems helps ensure the resulting output of an algorithm is accurate and explainable.

      “What’s needed is a deeper combined understanding of the associated physical phenomena and the principles of data science, machine learning in particular, to close the gap,” adds Barbastathis. “By combining data with physical principles, the new revolution in physics-based engineering is relatively immune to the “black box” problem facing other types of machine learning.”

      Equipped with a working knowledge of machine-learning topics covered in class 6.C402 and a deeper understanding of how to pair data science with physics, students are charged with developing a final project that solves for an actual physical system.

      Developing solutions for real-world physical systems

      For their final project, students in 2.C161 are asked to identify a real-world problem that requires data science to address the ambiguity inherent in physical systems. After obtaining all relevant data, students are asked to select a machine-learning method, implement their chosen solution, and present and critique the results.

      Topics this past semester ranged from weather forecasting to the flow of gas in combustion engines, with two student teams drawing inspiration from the ongoing Covid-19 pandemic.

      Owens and her teammates, fellow graduate students Arun Krishnadas and Joshua David John Rathinaraj, set out to develop a model for the Covid-19 vaccine rollout.

      “We developed a method of combining a neural network with a susceptible-infected-recovered (SIR) epidemiological model to create a physics-informed prediction system for the spread of Covid-19 after vaccinations started,” explains Owens.

      The team accounted for various unknowns including population mobility, weather, and political climate. This combined approach resulted in a prediction of Covid-19’s spread during the vaccine rollout that was more reliable than using either the SIR model or a neural network alone.

      Another team, including graduate student Yiwen Hu, developed a model to predict mutation rates in Covid-19, a topic that became all too pertinent as the delta variant began its global spread.

      “We used machine learning to predict the time-series-based mutation rate of Covid-19, and then incorporated that as an independent parameter into the prediction of pandemic dynamics to see if it could help us better predict the trend of the Covid-19 pandemic,” says Hu.

      Hu, who had previously conducted research into how vibrations on coronavirus protein spikes affect infection rates, hopes to apply the physics-based machine-learning approaches he learned in 2.C161 to his research on de novo protein design.

      Whatever the physical system students addressed in their final projects, Barbastathis was careful to stress one unifying goal: the need to assess ethical implications in data science. While more traditional computing methods like face or voice recognition have proven to be rife with ethical issues, there is an opportunity to combine physical systems with machine learning in a fair, ethical way.

      “We must ensure that collection and use of data are carried out equitably and inclusively, respecting the diversity in our society and avoiding well-known problems that computer scientists in the past have run into,” says Barbastathis.

      Barbastathis hopes that by encouraging mechanical engineering students to be both ethics-literate and well-versed in data science, they can move on to develop reliable, ethically sound solutions and predictions for physical-based engineering challenges. More

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      Understanding air pollution from space

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      Climate change and air pollution are interlocking crises that threaten human health. Reducing emissions of some air pollutants can help achieve climate goals, and some climate mitigation efforts can in turn improve air quality.

      One part of MIT Professor Arlene Fiore’s research program is to investigate the fundamental science in understanding air pollutants — how long they persist and move through our environment to affect air quality.

      “We need to understand the conditions under which pollutants, such as ozone, form. How much ozone is formed locally and how much is transported long distances?” says Fiore, who notes that Asian air pollution can be transported across the Pacific Ocean to North America. “We need to think about processes spanning local to global dimensions.”

      Fiore, the Peter H. Stone and Paola Malanotte Stone Professor in Earth, Atmospheric and Planetary Sciences, analyzes data from on-the-ground readings and from satellites, along with models, to better understand the chemistry and behavior of air pollutants — which ultimately can inform mitigation strategies and policy setting.

      A global concern

      At the United Nations’ most recent climate change conference, COP26, air quality management was a topic discussed over two days of presentations.

      “Breathing is vital. It’s life. But for the vast majority of people on this planet right now, the air that they breathe is not giving life, but cutting it short,” said Sarah Vogel, senior vice president for health at the Environmental Defense Fund, at the COP26 session.

      “We need to confront this twin challenge now through both a climate and clean air lens, of targeting those pollutants that warm both the air and harm our health.”

      Earlier this year, the World Health Organization (WHO) updated its global air quality guidelines it had issued 15 years earlier for six key pollutants including ozone (O3), nitrogen dioxide (NO2), sulfur dioxide (SO2), and carbon monoxide (CO). The new guidelines are more stringent based on what the WHO stated is the “quality and quantity of evidence” of how these pollutants affect human health. WHO estimates that roughly 7 million premature deaths are attributable to the joint effects of air pollution.

      “We’ve had all these health-motivated reductions of aerosol and ozone precursor emissions. What are the implications for the climate system, both locally but also around the globe? How does air quality respond to climate change? We study these two-way interactions between air pollution and the climate system,” says Fiore.

      But fundamental science is still required to understand how gases, such as ozone and nitrogen dioxide, linger and move throughout the troposphere — the lowermost layer of our atmosphere, containing the air we breathe.

      “We care about ozone in the air we’re breathing where we live at the Earth’s surface,” says Fiore. “Ozone reacts with biological tissue, and can be damaging to plants and human lungs. Even if you’re a healthy adult, if you’re out running hard during an ozone smog event, you might feel an extra weight on your lungs.”

      Telltale signs from space

      Ozone is not emitted directly, but instead forms through chemical reactions catalyzed by radiation from the sun interacting with nitrogen oxides — pollutants released in large part from burning fossil fuels—and volatile organic compounds. However, current satellite instruments cannot sense ground-level ozone.

      “We can’t retrieve surface- or even near-surface ozone from space,” says Fiore of the satellite data, “although the anticipated launch of a new instrument looks promising for new advances in retrieving lower-tropospheric ozone”. Instead, scientists can look at signatures from other gas emissions to get a sense of ozone formation. “Nitrogen dioxide and formaldehyde are a heavy focus of our research because they serve as proxies for two of the key ingredients that go on to form ozone in the atmosphere.”

      To understand ozone formation via these precursor pollutants, scientists have gathered data for more than two decades using spectrometer instruments aboard satellites that measure sunlight in ultraviolet and visible wavelengths that interact with these pollutants in the Earth’s atmosphere — known as solar backscatter radiation.

      Satellites, such as NASA’s Aura, carry instruments like the Ozone Monitoring Instrument (OMI). OMI, along with European-launched satellites such as the Global Ozone Monitoring Experiment (GOME) and the Scanning Imaging Absorption spectroMeter for Atmospheric CartograpHY (SCIAMACHY), and the newest generation TROPOspheric Monitoring instrument (TROPOMI), all orbit the Earth, collecting data during daylight hours when sunlight is interacting with the atmosphere over a particular location.

      In a recent paper from Fiore’s group, former graduate student Xiaomeng Jin (now a postdoc at the University of California at Berkeley), demonstrated that she could bring together and “beat down the noise in the data,” as Fiore says, to identify trends in ozone formation chemistry over several U.S. metropolitan areas that “are consistent with our on-the-ground understanding from in situ ozone measurements.”

      “This finding implies that we can use these records to learn about changes in surface ozone chemistry in places where we lack on-the-ground monitoring,” says Fiore. Extracting these signals by stringing together satellite data — OMI, GOME, and SCIAMACHY — to produce a two-decade record required reconciling the instruments’ differing orbit days, times, and fields of view on the ground, or spatial resolutions. 

      Currently, spectrometer instruments aboard satellites are retrieving data once per day. However, newer instruments, such as the Geostationary Environment Monitoring Spectrometer launched in February 2020 by the National Institute of Environmental Research in the Ministry of Environment of South Korea, will monitor a particular region continuously, providing much more data in real time.

      Over North America, the Tropospheric Emissions: Monitoring of Pollution Search (TEMPO) collaboration between NASA and the Smithsonian Astrophysical Observatory, led by Kelly Chance of Harvard University, will provide not only a stationary view of the atmospheric chemistry over the continent, but also a finer-resolution view — with the instrument recording pollution data from only a few square miles per pixel (with an anticipated launch in 2022).

      “What we’re very excited about is the opportunity to have continuous coverage where we get hourly measurements that allow us to follow pollution from morning rush hour through the course of the day and see how plumes of pollution are evolving in real time,” says Fiore.

      Data for the people

      Providing Earth-observing data to people in addition to scientists — namely environmental managers, city planners, and other government officials — is the goal for the NASA Health and Air Quality Applied Sciences Team (HAQAST).

      Since 2016, Fiore has been part of HAQAST, including collaborative “tiger teams” — projects that bring together scientists, nongovernment entities, and government officials — to bring data to bear on real issues.

      For example, in 2017, Fiore led a tiger team that provided guidance to state air management agencies on how satellite data can be incorporated into state implementation plans (SIPs). “Submission of a SIP is required for any state with a region in non-attainment of U.S. National Ambient Air Quality Standards to demonstrate their approach to achieving compliance with the standard,” says Fiore. “What we found is that small tweaks in, for example, the metrics we use to convey the science findings, can go a long way to making the science more usable, especially when there are detailed policy frameworks in place that must be followed.”

      Now, in 2021, Fiore is part of two tiger teams announced by HAQAST in late September. One team is looking at data to address environmental justice issues, by providing data to assess communities disproportionately affected by environmental health risks. Such information can be used to estimate the benefits of governmental investments in environmental improvements for disproportionately burdened communities. The other team is looking at urban emissions of nitrogen oxides to try to better quantify and communicate uncertainties in the estimates of anthropogenic sources of pollution.

      “For our HAQAST work, we’re looking at not just the estimate of the exposure to air pollutants, or in other words their concentrations,” says Fiore, “but how confident are we in our exposure estimates, which in turn affect our understanding of the public health burden due to exposure. We have stakeholder partners at the New York Department of Health who will pair exposure datasets with health data to help prioritize decisions around public health.

      “I enjoy working with stakeholders who have questions that require science to answer and can make a difference in their decisions.” Fiore says. More

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      Design’s new frontier

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      In the 1960s, the advent of computer-aided design (CAD) sparked a revolution in design. For his PhD thesis in 1963, MIT Professor Ivan Sutherland developed Sketchpad, a game-changing software program that enabled users to draw, move, and resize shapes on a computer. Over the course of the next few decades, CAD software reshaped how everything from consumer products to buildings and airplanes were designed.

      “CAD was part of the first wave in computing in design. The ability of researchers and practitioners to represent and model designs using computers was a major breakthrough and still is one of the biggest outcomes of design research, in my opinion,” says Maria Yang, Gail E. Kendall Professor and director of MIT’s Ideation Lab.

      Innovations in 3D printing during the 1980s and 1990s expanded CAD’s capabilities beyond traditional injection molding and casting methods, providing designers even more flexibility. Designers could sketch, ideate, and develop prototypes or models faster and more efficiently. Meanwhile, with the push of a button, software like that developed by Professor Emeritus David Gossard of MIT’s CAD Lab could solve equations simultaneously to produce a new geometry on the fly.

      In recent years, mechanical engineers have expanded the computing tools they use to ideate, design, and prototype. More sophisticated algorithms and the explosion of machine learning and artificial intelligence technologies have sparked a second revolution in design engineering.

      Researchers and faculty at MIT’s Department of Mechanical Engineering are utilizing these technologies to re-imagine how the products, systems, and infrastructures we use are designed. These researchers are at the forefront of the new frontier in design.

      Computational design

      Faez Ahmed wants to reinvent the wheel, or at least the bicycle wheel. He and his team at MIT’s Design Computation & Digital Engineering Lab (DeCoDE) use an artificial intelligence-driven design method that can generate entirely novel and improved designs for a range of products — including the traditional bicycle. They create advanced computational methods to blend human-driven design with simulation-based design.

      “The focus of our DeCoDE lab is computational design. We are looking at how we can create machine learning and AI algorithms to help us discover new designs that are optimized based on specific performance parameters,” says Ahmed, an assistant professor of mechanical engineering at MIT.

      For their work using AI-driven design for bicycles, Ahmed and his collaborator Professor Daniel Frey wanted to make it easier to design customizable bicycles, and by extension, encourage more people to use bicycles over transportation methods that emit greenhouse gases.

      To start, the group gathered a dataset of 4,500 bicycle designs. Using this massive dataset, they tested the limits of what machine learning could do. First, they developed algorithms to group bicycles that looked similar together and explore the design space. They then created machine learning models that could successfully predict what components are key in identifying a bicycle style, such as a road bike versus a mountain bike.

      Once the algorithms were good enough at identifying bicycle designs and parts, the team proposed novel machine learning tools that could use this data to create a unique and creative design for a bicycle based on certain performance parameters and rider dimensions.

      Ahmed used a generative adversarial network — or GAN — as the basis of this model. GAN models utilize neural networks that can create new designs based on vast amounts of data. However, using GAN models alone would result in homogeneous designs that lack novelty and can’t be assessed in terms of performance. To address these issues in design problems, Ahmed has developed a new method which he calls “PaDGAN,” performance augmented diverse GAN.

      “When we apply this type of model, what we see is that we can get large improvements in the diversity, quality, as well as novelty of the designs,” Ahmed explains.

      Using this approach, Ahmed’s team developed an open-source computational design tool for bicycles freely available on their lab website. They hope to further develop a set of generalizable tools that can be used across industries and products.

      Longer term, Ahmed has his sights set on loftier goals. He hopes the computational design tools he develops could lead to “design democratization,” putting more power in the hands of the end user.

      “With these algorithms, you can have more individualization where the algorithm assists a customer in understanding their needs and helps them create a product that satisfies their exact requirements,” he adds.

      Using algorithms to democratize the design process is a goal shared by Stefanie Mueller, an associate professor in electrical engineering and computer science and mechanical engineering.

      Personal fabrication

      Platforms like Instagram give users the freedom to instantly edit their photographs or videos using filters. In one click, users can alter the palette, tone, and brightness of their content by applying filters that range from bold colors to sepia-toned or black-and-white. Mueller, X-Window Consortium Career Development Professor, wants to bring this concept of the Instagram filter to the physical world.

      “We want to explore how digital capabilities can be applied to tangible objects. Our goal is to bring reprogrammable appearance to the physical world,” explains Mueller, director of the HCI Engineering Group based out of MIT’s Computer Science and Artificial Intelligence Laboratory.

      Mueller’s team utilizes a combination of smart materials, optics, and computation to advance personal fabrication technologies that would allow end users to alter the design and appearance of the products they own. They tested this concept in a project they dubbed “Photo-Chromeleon.”

      First, a mix of photochromic cyan, magenta, and yellow dies are airbrushed onto an object — in this instance, a 3D sculpture of a chameleon. Using software they developed, the team sketches the exact color pattern they want to achieve on the object itself. An ultraviolet light shines on the object to activate the dyes.

      To actually create the physical pattern on the object, Mueller has developed an optimization algorithm to use alongside a normal office projector outfitted with red, green, and blue LED lights. These lights shine on specific pixels on the object for a given period of time to physically change the makeup of the photochromic pigments.

      “This fancy algorithm tells us exactly how long we have to shine the red, green, and blue light on every single pixel of an object to get the exact pattern we’ve programmed in our software,” says Mueller.

      Giving this freedom to the end user enables limitless possibilities. Mueller’s team has applied this technology to iPhone cases, shoes, and even cars. In the case of shoes, Mueller envisions a shoebox embedded with UV and LED light projectors. Users could put their shoes in the box overnight and the next day have a pair of shoes in a completely new pattern.

      Mueller wants to expand her personal fabrication methods to the clothes we wear. Rather than utilize the light projection technique developed in the PhotoChromeleon project, her team is exploring the possibility of weaving LEDs directly into clothing fibers, allowing people to change their shirt’s appearance as they wear it. These personal fabrication technologies could completely alter consumer habits.

      “It’s very interesting for me to think about how these computational techniques will change product design on a high level,” adds Mueller. “In the future, a consumer could buy a blank iPhone case and update the design on a weekly or daily basis.”

      Computational fluid dynamics and participatory design

      Another team of mechanical engineers, including Sili Deng, the Brit (1961) & Alex (1949) d’Arbeloff Career Development Professor, are developing a different kind of design tool that could have a large impact on individuals in low- and middle-income countries across the world.

      As Deng walked down the hallway of Building 1 on MIT’s campus, a monitor playing a video caught her eye. The video featured work done by mechanical engineers and MIT D-Lab on developing cleaner burning briquettes for cookstoves in Uganda. Deng immediately knew she wanted to get involved.

      “As a combustion scientist, I’ve always wanted to work on such a tangible real-world problem, but the field of combustion tends to focus more heavily on the academic side of things,” explains Deng.

      After reaching out to colleagues in MIT D-Lab, Deng joined a collaborative effort to develop a new cookstove design tool for the 3 billion people across the world who burn solid fuels to cook and heat their homes. These stoves often emit soot and carbon monoxide, leading not only to millions of deaths each year, but also worsening the world’s greenhouse gas emission problem.

      The team is taking a three-pronged approach to developing this solution, using a combination of participatory design, physical modeling, and experimental validation to create a tool that will lead to the production of high-performing, low-cost energy products.

      Deng and her team in the Deng Energy and Nanotechnology Group use physics-based modeling for the combustion and emission process in cookstoves.

      “My team is focused on computational fluid dynamics. We use computational and numerical studies to understand the flow field where the fuel is burned and releases heat,” says Deng.

      These flow mechanics are crucial to understanding how to minimize heat loss and make cookstoves more efficient, as well as learning how dangerous pollutants are formed and released in the process.

      Using computational methods, Deng’s team performs three-dimensional simulations of the complex chemistry and transport coupling at play in the combustion and emission processes. They then use these simulations to build a combustion model for how fuel is burned and a pollution model that predicts carbon monoxide emissions.

      Deng’s models are used by a group led by Daniel Sweeney in MIT D-Lab to test the experimental validation in prototypes of stoves. Finally, Professor Maria Yang uses participatory design methods to integrate user feedback, ensuring the design tool can actually be used by people across the world.

      The end goal for this collaborative team is to not only provide local manufacturers with a prototype they could produce themselves, but to also provide them with a tool that can tweak the design based on local needs and available materials.

      Deng sees wide-ranging applications for the computational fluid dynamics her team is developing.

      “We see an opportunity to use physics-based modeling, augmented with a machine learning approach, to come up with chemical models for practical fuels that help us better understand combustion. Therefore, we can design new methods to minimize carbon emissions,” she adds.

      While Deng is utilizing simulations and machine learning at the molecular level to improve designs, others are taking a more macro approach.

      Designing intelligent systems

      When it comes to intelligent design, Navid Azizan thinks big. He hopes to help create future intelligent systems that are capable of making decisions autonomously by using the enormous amounts of data emerging from the physical world. From smart robots and autonomous vehicles to smart power grids and smart cities, Azizan focuses on the analysis, design, and control of intelligent systems.

      Achieving such massive feats takes a truly interdisciplinary approach that draws upon various fields such as machine learning, dynamical systems, control, optimization, statistics, and network science, among others.

      “Developing intelligent systems is a multifaceted problem, and it really requires a confluence of disciplines,” says Azizan, assistant professor of mechanical engineering with a dual appointment in MIT’s Institute for Data, Systems, and Society (IDSS). “To create such systems, we need to go beyond standard approaches to machine learning, such as those commonly used in computer vision, and devise algorithms that can enable safe, efficient, real-time decision-making for physical systems.”

      For robot control to work in the complex dynamic environments that arise in the real world, real-time adaptation is key. If, for example, an autonomous vehicle is going to drive in icy conditions or a drone is operating in windy conditions, they need to be able to adapt to their new environment quickly.

      To address this challenge, Azizan and his collaborators at MIT and Stanford University have developed a new algorithm that combines adaptive control, a powerful methodology from control theory, with meta learning, a new machine learning paradigm.

      “This ‘control-oriented’ learning approach outperforms the existing ‘regression-oriented’ methods, which are mostly focused on just fitting the data, by a wide margin,” says Azizan.

      Another critical aspect of deploying machine learning algorithms in physical systems that Azizan and his team hope to address is safety. Deep neural networks are a crucial part of autonomous systems. They are used for interpreting complex visual inputs and making data-driven predictions of future behavior in real time. However, Azizan urges caution.

      “These deep neural networks are only as good as their training data, and their predictions can often be untrustworthy in scenarios not covered by their training data,” he says. Making decisions based on such untrustworthy predictions could lead to fatal accidents in autonomous vehicles or other safety-critical systems.

      To avoid these potentially catastrophic events, Azizan proposes that it is imperative to equip neural networks with a measure of their uncertainty. When the uncertainty is high, they can then be switched to a “safe policy.”

      In pursuit of this goal, Azizan and his collaborators have developed a new algorithm known as SCOD — Sketching Curvature of Out-of-Distribution Detection. This framework could be embedded within any deep neural network to equip them with a measure of their uncertainty.

      “This algorithm is model-agnostic and can be applied to neural networks used in various kinds of autonomous systems, whether it’s drones, vehicles, or robots,” says Azizan.

      Azizan hopes to continue working on algorithms for even larger-scale systems. He and his team are designing efficient algorithms to better control supply and demand in smart energy grids. According to Azizan, even if we create the most efficient solar panels and batteries, we can never achieve a sustainable grid powered by renewable resources without the right control mechanisms.

      Mechanical engineers like Ahmed, Mueller, Deng, and Azizan serve as the key to realizing the next revolution of computing in design.

      “MechE is in a unique position at the intersection of the computational and physical worlds,” Azizan says. “Mechanical engineers build a bridge between theoretical, algorithmic tools and real, physical world applications.”

      Sophisticated computational tools, coupled with the ground truth mechanical engineers have in the physical world, could unlock limitless possibilities for design engineering, well beyond what could have been imagined in those early days of CAD. More

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      Study: Global cancer risk from burning organic matter comes from unregulated chemicals

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      Whenever organic matter is burned, such as in a wildfire, a power plant, a car’s exhaust, or in daily cooking, the combustion releases polycyclic aromatic hydrocarbons (PAHs) — a class of pollutants that is known to cause lung cancer.

      There are more than 100 known types of PAH compounds emitted daily into the atmosphere. Regulators, however, have historically relied on measurements of a single compound, benzo(a)pyrene, to gauge a community’s risk of developing cancer from PAH exposure. Now MIT scientists have found that benzo(a)pyrene may be a poor indicator of this type of cancer risk.

      In a modeling study appearing today in the journal GeoHealth, the team reports that benzo(a)pyrene plays a small part — about 11 percent — in the global risk of developing PAH-associated cancer. Instead, 89 percent of that cancer risk comes from other PAH compounds, many of which are not directly regulated.

      Interestingly, about 17 percent of PAH-associated cancer risk comes from “degradation products” — chemicals that are formed when emitted PAHs react in the atmosphere. Many of these degradation products can in fact be more toxic than the emitted PAH from which they formed.

      The team hopes the results will encourage scientists and regulators to look beyond benzo(a)pyrene, to consider a broader class of PAHs when assessing a community’s cancer risk.

      “Most of the regulatory science and standards for PAHs are based on benzo(a)pyrene levels. But that is a big blind spot that could lead you down a very wrong path in terms of assessing whether cancer risk is improving or not, and whether it’s relatively worse in one place than another,” says study author Noelle Selin, a professor in MIT’s Institute for Data, Systems and Society, and the Department of Earth, Atmospheric and Planetary Sciences.

      Selin’s MIT co-authors include Jesse Kroll, Amy Hrdina, Ishwar Kohale, Forest White, and Bevin Engelward, and Jamie Kelly (who is now at University College London). Peter Ivatt and Mathew Evans at the University of York are also co-authors.

      Chemical pixels

      Benzo(a)pyrene has historically been the poster chemical for PAH exposure. The compound’s indicator status is largely based on early toxicology studies. But recent research suggests the chemical may not be the PAH representative that regulators have long relied upon.   

      “There has been a bit of evidence suggesting benzo(a)pyrene may not be very important, but this was from just a few field studies,” says Kelly, a former postdoc in Selin’s group and the study’s lead author.

      Kelly and his colleagues instead took a systematic approach to evaluate benzo(a)pyrene’s suitability as a PAH indicator. The team began by using GEOS-Chem, a global, three-dimensional chemical transport model that breaks the world into individual grid boxes and simulates within each box the reactions and concentrations of chemicals in the atmosphere.

      They extended this model to include chemical descriptions of how various PAH compounds, including benzo(a)pyrene, would react in the atmosphere. The team then plugged in recent data from emissions inventories and meteorological observations, and ran the model forward to simulate the concentrations of various PAH chemicals around the world over time.

      Risky reactions

      In their simulations, the researchers started with 16 relatively well-studied PAH chemicals, including benzo(a)pyrene, and traced the concentrations of these chemicals, plus the concentration of their degradation products over two generations, or chemical transformations. In total, the team evaluated 48 PAH species.

      They then compared these concentrations with actual concentrations of the same chemicals, recorded by monitoring stations around the world. This comparison was close enough to show that the model’s concentration predictions were realistic.

      Then within each model’s grid box, the researchers related the concentration of each PAH chemical to its associated cancer risk; to do this, they had to develop a new method based on previous studies in the literature to avoid double-counting risk from the different chemicals. Finally, they overlaid population density maps to predict the number of cancer cases globally, based on the concentration and toxicity of a specific PAH chemical in each location.

      Dividing the cancer cases by population produced the cancer risk associated with that chemical. In this way, the team calculated the cancer risk for each of the 48 compounds, then determined each chemical’s individual contribution to the total risk.

      This analysis revealed that benzo(a)pyrene had a surprisingly small contribution, of about 11 percent, to the overall risk of developing cancer from PAH exposure globally. Eighty-nine percent of cancer risk came from other chemicals. And 17 percent of this risk arose from degradation products.

      “We see places where you can find concentrations of benzo(a)pyrene are lower, but the risk is higher because of these degradation products,” Selin says. “These products can be orders of magnitude more toxic, so the fact that they’re at tiny concentrations doesn’t mean you can write them off.”

      When the researchers compared calculated PAH-associated cancer risks around the world, they found significant differences depending on whether that risk calculation was based solely on concentrations of benzo(a)pyrene or on a region’s broader mix of PAH compounds.

      “If you use the old method, you would find the lifetime cancer risk is 3.5 times higher in Hong Kong versus southern India, but taking into account the differences in PAH mixtures, you get a difference of 12 times,” Kelly says. “So, there’s a big difference in the relative cancer risk between the two places. And we think it’s important to expand the group of compounds that regulators are thinking about, beyond just a single chemical.”

      The team’s study “provides an excellent contribution to better understanding these ubiquitous pollutants,” says Elisabeth Galarneau, an air quality expert and PhD research scientist in Canada’s Department of the Environment. “It will be interesting to see how these results compare to work being done elsewhere … to pin down which (compounds) need to be tracked and considered for the protection of human and environmental health.”

      This research was conducted in MIT’s Superfund Research Center and is supported in part by the National Institute of Environmental Health Sciences Superfund Basic Research Program, and the National Institutes of Health. More

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      Exact symbolic artificial intelligence for faster, better assessment of AI fairness

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      The justice system, banks, and private companies use algorithms to make decisions that have profound impacts on people’s lives. Unfortunately, those algorithms are sometimes biased — disproportionately impacting people of color as well as individuals in lower income classes when they apply for loans or jobs, or even when courts decide what bail should be set while a person awaits trial.

      MIT researchers have developed a new artificial intelligence programming language that can assess the fairness of algorithms more exactly, and more quickly, than available alternatives.

      Their Sum-Product Probabilistic Language (SPPL) is a probabilistic programming system. Probabilistic programming is an emerging field at the intersection of programming languages and artificial intelligence that aims to make AI systems much easier to develop, with early successes in computer vision, common-sense data cleaning, and automated data modeling. Probabilistic programming languages make it much easier for programmers to define probabilistic models and carry out probabilistic inference — that is, work backward to infer probable explanations for observed data.

      “There are previous systems that can solve various fairness questions. Our system is not the first; but because our system is specialized and optimized for a certain class of models, it can deliver solutions thousands of times faster,” says Feras Saad, a PhD student in electrical engineering and computer science (EECS) and first author on a recent paper describing the work. Saad adds that the speedups are not insignificant: The system can be up to 3,000 times faster than previous approaches.

      SPPL gives fast, exact solutions to probabilistic inference questions such as “How likely is the model to recommend a loan to someone over age 40?” or “Generate 1,000 synthetic loan applicants, all under age 30, whose loans will be approved.” These inference results are based on SPPL programs that encode probabilistic models of what kinds of applicants are likely, a priori, and also how to classify them. Fairness questions that SPPL can answer include “Is there a difference between the probability of recommending a loan to an immigrant and nonimmigrant applicant with the same socioeconomic status?” or “What’s the probability of a hire, given that the candidate is qualified for the job and from an underrepresented group?”

      SPPL is different from most probabilistic programming languages, as SPPL only allows users to write probabilistic programs for which it can automatically deliver exact probabilistic inference results. SPPL also makes it possible for users to check how fast inference will be, and therefore avoid writing slow programs. In contrast, other probabilistic programming languages such as Gen and Pyro allow users to write down probabilistic programs where the only known ways to do inference are approximate — that is, the results include errors whose nature and magnitude can be hard to characterize.

      Error from approximate probabilistic inference is tolerable in many AI applications. But it is undesirable to have inference errors corrupting results in socially impactful applications of AI, such as automated decision-making, and especially in fairness analysis.

      Jean-Baptiste Tristan, associate professor at Boston College and former research scientist at Oracle Labs, who was not involved in the new research, says, “I’ve worked on fairness analysis in academia and in real-world, large-scale industry settings. SPPL offers improved flexibility and trustworthiness over other PPLs on this challenging and important class of problems due to the expressiveness of the language, its precise and simple semantics, and the speed and soundness of the exact symbolic inference engine.”

      SPPL avoids errors by restricting to a carefully designed class of models that still includes a broad class of AI algorithms, including the decision tree classifiers that are widely used for algorithmic decision-making. SPPL works by compiling probabilistic programs into a specialized data structure called a “sum-product expression.” SPPL further builds on the emerging theme of using probabilistic circuits as a representation that enables efficient probabilistic inference. This approach extends prior work on sum-product networks to models and queries expressed via a probabilistic programming language. However, Saad notes that this approach comes with limitations: “SPPL is substantially faster for analyzing the fairness of a decision tree, for example, but it can’t analyze models like neural networks. Other systems can analyze both neural networks and decision trees, but they tend to be slower and give inexact answers.”

      “SPPL shows that exact probabilistic inference is practical, not just theoretically possible, for a broad class of probabilistic programs,” says Vikash Mansinghka, an MIT principal research scientist and senior author on the paper. “In my lab, we’ve seen symbolic inference driving speed and accuracy improvements in other inference tasks that we previously approached via approximate Monte Carlo and deep learning algorithms. We’ve also been applying SPPL to probabilistic programs learned from real-world databases, to quantify the probability of rare events, generate synthetic proxy data given constraints, and automatically screen data for probable anomalies.”

      The new SPPL probabilistic programming language was presented in June at the ACM SIGPLAN International Conference on Programming Language Design and Implementation (PLDI), in a paper that Saad co-authored with MIT EECS Professor Martin Rinard and Mansinghka. SPPL is implemented in Python and is available open source. More