Physics

Subterms

    More stories

    • 50 Shares149 Views

      in Data Management & Statistics

      Taming the data deluge

      by

      An oncoming tsunami of data threatens to overwhelm huge data-rich research projects on such areas that range from the tiny neutrino to an exploding supernova, as well as the mysteries deep within the brain. 

      When LIGO picks up a gravitational-wave signal from a distant collision of black holes and neutron stars, a clock starts ticking for capturing the earliest possible light that may accompany them: time is of the essence in this race. Data collected from electrical sensors monitoring brain activity are outpacing computing capacity. Information from the Large Hadron Collider (LHC)’s smashed particle beams will soon exceed 1 petabit per second. 

      To tackle this approaching data bottleneck in real-time, a team of researchers from nine institutions led by the University of Washington, including MIT, has received $15 million in funding to establish the Accelerated AI Algorithms for Data-Driven Discovery (A3D3) Institute. From MIT, the research team includes Philip Harris, assistant professor of physics, who will serve as the deputy director of the A3D3 Institute; Song Han, assistant professor of electrical engineering and computer science, who will serve as the A3D3’s co-PI; and Erik Katsavounidis, senior research scientist with the MIT Kavli Institute for Astrophysics and Space Research.

      Infused with this five-year Harnessing the Data Revolution Big Idea grant, and jointly funded by the Office of Advanced Cyberinfrastructure, A3D3 will focus on three data-rich fields: multi-messenger astrophysics, high-energy particle physics, and brain imaging neuroscience. By enriching AI algorithms with new processors, A3D3 seeks to speed up AI algorithms for solving fundamental problems in collider physics, neutrino physics, astronomy, gravitational-wave physics, computer science, and neuroscience. 

      “I am very excited about the new Institute’s opportunities for research in nuclear and particle physics,” says Laboratory for Nuclear Science Director Boleslaw Wyslouch. “Modern particle detectors produce an enormous amount of data, and we are looking for extraordinarily rare signatures. The application of extremely fast processors to sift through these mountains of data will make a huge difference in what we will measure and discover.”

      The seeds of A3D3 were planted in 2017, when Harris and his colleagues at Fermilab and CERN decided to integrate real-time AI algorithms to process the incredible rates of data at the LHC. Through email correspondence with Han, Harris’ team built a compiler, HLS4ML, that could run an AI algorithm in nanoseconds.

      “Before the development of HLS4ML, the fastest processing that we knew of was roughly a millisecond per AI inference, maybe a little faster,” says Harris. “We realized all the AI algorithms were designed to solve much slower problems, such as image and voice recognition. To get to nanosecond inference timescales, we recognized we could make smaller algorithms and rely on custom implementations with Field Programmable Gate Array (FPGA) processors in an approach that was largely different from what others were doing.”

      A few months later, Harris presented their research at a physics faculty meeting, where Katsavounidis became intrigued. Over coffee in Building 7, they discussed combining Harris’ FPGA with Katsavounidis’s use of machine learning for finding gravitational waves. FPGAs and other new processor types, such as graphics processing units (GPUs), accelerate AI algorithms to more quickly analyze huge amounts of data.

      “I had worked with the first FPGAs that were out in the market in the early ’90s and have witnessed first-hand how they revolutionized front-end electronics and data acquisition in big high-energy physics experiments I was working on back then,” recalls Katsavounidis. “The ability to have them crunch gravitational-wave data has been in the back of my mind since joining LIGO over 20 years ago.”

      Two years ago they received their first grant, and the University of Washington’s Shih-Chieh Hsu joined in. The team initiated the Fast Machine Lab, published about 40 papers on the subject, built the group to about 50 researchers, and “launched a whole industry of how to explore a region of AI that has not been explored in the past,” says Harris. “We basically started this without any funding. We’ve been getting small grants for various projects over the years. A3D3 represents our first large grant to support this effort.”  

      “What makes A3D3 so special and suited to MIT is its exploration of a technical frontier, where AI is implemented not in high-level software, but rather in lower-level firmware, reconfiguring individual gates to address the scientific question at hand,” says Rob Simcoe, director of MIT Kavli Institute for Astrophysics and Space Research and the Francis Friedman Professor of Physics. “We are in an era where experiments generate torrents of data. The acceleration gained from tailoring reprogrammable, bespoke computers at the processor level can advance real-time analysis of these data to new levels of speed and sophistication.”

      The Huge Data from the Large Hadron Collider 

      With data rates already exceeding 500 terabits per second, the LHC processes more data than any other scientific instrument on earth. Its future aggregate data rates will soon exceed 1 petabit per second, the biggest data rate in the world. 

      “Through the use of AI, A3D3 aims to perform advanced analyses, such as anomaly detection, and particle reconstruction on all collisions happening 40 million times per second,” says Harris.

      The goal is to find within all of this data a way to identify the few collisions out of the 3.2 billion collisions per second that could reveal new forces, explain how dark matter is formed, and complete the picture of how fundamental forces interact with matter. Processing all of this information requires a customized computing system capable of interpreting the collider information within ultra-low latencies.  

      “The challenge of running this on all of the 100s of terabits per second in real-time is daunting and requires a complete overhaul of how we design and implement AI algorithms,” says Harris. “With large increases in the detector resolution leading to data rates that are even larger the challenge of finding the one collision, among many, will become even more daunting.” 

      The Brain and the Universe

      Thanks to advances in techniques such as medical imaging and electrical recordings from implanted electrodes, neuroscience is also gathering larger amounts of data on how the brain’s neural networks process responses to stimuli and perform motor information. A3D3 plans to develop and implement high-throughput and low-latency AI algorithms to process, organize, and analyze massive neural datasets in real time, to probe brain function in order to enable new experiments and therapies.   

      With Multi-Messenger Astrophysics (MMA), A3D3 aims to quickly identify astronomical events by efficiently processing data from gravitational waves, gamma-ray bursts, and neutrinos picked up by telescopes and detectors. 

      The A3D3 researchers also include a multi-disciplinary group of 15 other researchers, including project lead the University of Washington, along with Caltech, Duke University, Purdue University, UC San Diego, University of Illinois Urbana-Champaign, University of Minnesota, and the University of Wisconsin-Madison. It will include neutrinos research at Icecube and DUNE, and visible astronomy at Zwicky Transient Facility, and will organize deep-learning workshops and boot camps to train students and researchers on how to contribute to the framework and widen the use of fast AI strategies.

      “We have reached a point where detector network growth will be transformative, both in terms of event rates and in terms of astrophysical reach and ultimately, discoveries,” says Katsavounidis. “‘Fast’ and ‘efficient’ is the only way to fight the ‘faint’ and ‘fuzzy’ that is out there in the universe, and the path for getting the most out of our detectors. A3D3 on one hand is going to bring production-scale AI to gravitational-wave physics and multi-messenger astronomy; but on the other hand, we aspire to go beyond our immediate domains and become the go-to place across the country for applications of accelerated AI to data-driven disciplines.” More

    • 100 Shares149 Views

      in Data Management & Statistics

      Using adversarial attacks to refine molecular energy predictions

      by

      Neural networks (NNs) are increasingly being used to predict new materials, the rate and yield of chemical reactions, and drug-target interactions, among others. For these applications, they are orders of magnitude faster than traditional methods such as quantum mechanical simulations. 

      The price for this agility, however, is reliability. Because machine learning models only interpolate, they may fail when used outside the domain of training data.

      But the part that worried Rafael Gómez-Bombarelli, the Jeffrey Cheah Career Development Professor in the MIT Department of Materials Science and Engineering, and graduate students Daniel Schwalbe-Koda and Aik Rui Tan was that establishing the limits of these machine learning (ML) models is tedious and labor-intensive. 

      This is particularly true for predicting ‘‘potential energy surfaces” (PES), or the map of a molecule’s energy in all its configurations. These surfaces encode the complexities of a molecule into flatlands, valleys, peaks, troughs, and ravines. The most stable configurations of a system are usually in the deep pits — quantum mechanical chasms from which atoms and molecules typically do not escape. 

      In a recent Nature Communications paper, the research team presented a way to demarcate the “safe zone” of a neural network by using “adversarial attacks.” Adversarial attacks have been studied for other classes of problems, such as image classification, but this is the first time that they are being used to sample molecular geometries in a PES. 

      “People have been using uncertainty for active learning for years in ML potentials. The key difference is that they need to run the full ML simulation and evaluate if the NN was reliable, and if it wasn’t, acquire more data, retrain and re-simulate. Meaning that it takes a long time to nail down the right model, and one has to run the ML simulation many times” explains Gómez-Bombarelli.

      The Gómez-Bombarelli lab at MIT works on a synergistic synthesis of first-principles simulation and machine learning that greatly speeds up this process. The actual simulations are run only for a small fraction of these molecules, and all those data are fed into a neural network that learns how to predict the same properties for the rest of the molecules. They have successfully demonstrated these methods for a growing class of novel materials that includes catalysts for producing hydrogen from water, cheaper polymer electrolytes for electric vehicles,  zeolites for molecular sieving, magnetic materials, and more. 

      The challenge, however, is that these neural networks are only as smart as the data they are trained on.  Considering the PES map, 99 percent of the data may fall into one pit, totally missing valleys that are of more interest. 

      Such wrong predictions can have disastrous consequences — think of a self-driving car that fails to identify a person crossing the street.

      One way to find out the uncertainty of a model is to run the same data through multiple versions of it. 

      For this project, the researchers had multiple neural networks predict the potential energy surface from the same data. Where the network is fairly sure of the prediction, the variation between the outputs of different networks is minimal and the surfaces largely converge. When the network is uncertain, the predictions of different models vary widely, producing a range of outputs, any of which could be the correct surface. 

      The spread in the predictions of a “committee of neural networks” is the “uncertainty” at that point. A good model should not just indicate the best prediction, but also indicates the uncertainty about each of these predictions. It’s like the neural network says “this property for material A will have a value of X and I’m highly confident about it.”

      This could have been an elegant solution but for the sheer scale of the combinatorial space. “Each simulation (which is ground feed for the neural network) may take from tens to thousands of CPU hours,” explains Schwalbe-Koda. For the results to be meaningful, multiple models must be run over a sufficient number of points in the PES, an extremely time-consuming process. 

      Instead, the new approach only samples data points from regions of low prediction confidence, corresponding to specific geometries of a molecule. These molecules are then stretched or deformed slightly so that the uncertainty of the neural network committee is maximized. Additional data are computed for these molecules through simulations and then added to the initial training pool. 

      The neural networks are trained again, and a new set of uncertainties are calculated. This process is repeated until the uncertainty associated with various points on the surface becomes well-defined and cannot be decreased any further. 

      Gómez-Bombarelli explains, “We aspire to have a model that is perfect in the regions we care about (i.e., the ones that the simulation will visit) without having had to run the full ML simulation, by making sure that we make it very good in high-likelihood regions where it isn’t.”

      The paper presents several examples of this approach, including predicting complex supramolecular interactions in zeolites. These materials are cavernous crystals that act as molecular sieves with high shape selectivity. They find applications in catalysis, gas separation, and ion exchange, among others.

      Because performing simulations of large zeolite structures is very costly, the researchers show how their method can provide significant savings in computational simulations. They used more than 15,000 examples to train a neural network to predict the potential energy surfaces for these systems. Despite the large cost required to generate the dataset, the final results are mediocre, with only around 80 percent of the neural network-based simulations being successful. To improve the performance of the model using traditional active learning methods, the researchers calculated an additional 5,000 data points, which improved the performance of the neural network potentials to 92 percent.

      However, when the adversarial approach is used to retrain the neural networks, the authors saw a performance jump to 97 percent using only 500 extra points. That’s a remarkable result, the researchers say, especially considering that each of these extra points takes hundreds of CPU hours. 

      This could be the most realistic method to probe the limits of models that researchers use to predict the behavior of materials and the progress of chemical reactions. More