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    Multiple AI models help robots execute complex plans more transparently

    Your daily to-do list is likely pretty straightforward: wash the dishes, buy groceries, and other minutiae. It’s unlikely you wrote out “pick up the first dirty dish,” or “wash that plate with a sponge,” because each of these miniature steps within the chore feels intuitive. While we can routinely complete each step without much thought, a robot requires a complex plan that involves more detailed outlines.

    MIT’s Improbable AI Lab, a group within the Computer Science and Artificial Intelligence Laboratory (CSAIL), has offered these machines a helping hand with a new multimodal framework: Compositional Foundation Models for Hierarchical Planning (HiP), which develops detailed, feasible plans with the expertise of three different foundation models. Like OpenAI’s GPT-4, the foundation model that ChatGPT and Bing Chat were built upon, these foundation models are trained on massive quantities of data for applications like generating images, translating text, and robotics.Unlike RT2 and other multimodal models that are trained on paired vision, language, and action data, HiP uses three different foundation models each trained on different data modalities. Each foundation model captures a different part of the decision-making process and then works together when it’s time to make decisions. HiP removes the need for access to paired vision, language, and action data, which is difficult to obtain. HiP also makes the reasoning process more transparent.

    What’s considered a daily chore for a human can be a robot’s “long-horizon goal” — an overarching objective that involves completing many smaller steps first — requiring sufficient data to plan, understand, and execute objectives. While computer vision researchers have attempted to build monolithic foundation models for this problem, pairing language, visual, and action data is expensive. Instead, HiP represents a different, multimodal recipe: a trio that cheaply incorporates linguistic, physical, and environmental intelligence into a robot.

    “Foundation models do not have to be monolithic,” says NVIDIA AI researcher Jim Fan, who was not involved in the paper. “This work decomposes the complex task of embodied agent planning into three constituent models: a language reasoner, a visual world model, and an action planner. It makes a difficult decision-making problem more tractable and transparent.”The team believes that their system could help these machines accomplish household chores, such as putting away a book or placing a bowl in the dishwasher. Additionally, HiP could assist with multistep construction and manufacturing tasks, like stacking and placing different materials in specific sequences.Evaluating HiP

    The CSAIL team tested HiP’s acuity on three manipulation tasks, outperforming comparable frameworks. The system reasoned by developing intelligent plans that adapt to new information.

    First, the researchers requested that it stack different-colored blocks on each other and then place others nearby. The catch: Some of the correct colors weren’t present, so the robot had to place white blocks in a color bowl to paint them. HiP often adjusted to these changes accurately, especially compared to state-of-the-art task planning systems like Transformer BC and Action Diffuser, by adjusting its plans to stack and place each square as needed.

    Another test: arranging objects such as candy and a hammer in a brown box while ignoring other items. Some of the objects it needed to move were dirty, so HiP adjusted its plans to place them in a cleaning box, and then into the brown container. In a third demonstration, the bot was able to ignore unnecessary objects to complete kitchen sub-goals such as opening a microwave, clearing a kettle out of the way, and turning on a light. Some of the prompted steps had already been completed, so the robot adapted by skipping those directions.

    A three-pronged hierarchy

    HiP’s three-pronged planning process operates as a hierarchy, with the ability to pre-train each of its components on different sets of data, including information outside of robotics. At the bottom of that order is a large language model (LLM), which starts to ideate by capturing all the symbolic information needed and developing an abstract task plan. Applying the common sense knowledge it finds on the internet, the model breaks its objective into sub-goals. For example, “making a cup of tea” turns into “filling a pot with water,” “boiling the pot,” and the subsequent actions required.

    “All we want to do is take existing pre-trained models and have them successfully interface with each other,” says Anurag Ajay, a PhD student in the MIT Department of Electrical Engineering and Computer Science (EECS) and a CSAIL affiliate. “Instead of pushing for one model to do everything, we combine multiple ones that leverage different modalities of internet data. When used in tandem, they help with robotic decision-making and can potentially aid with tasks in homes, factories, and construction sites.”

    These models also need some form of “eyes” to understand the environment they’re operating in and correctly execute each sub-goal. The team used a large video diffusion model to augment the initial planning completed by the LLM, which collects geometric and physical information about the world from footage on the internet. In turn, the video model generates an observation trajectory plan, refining the LLM’s outline to incorporate new physical knowledge.This process, known as iterative refinement, allows HiP to reason about its ideas, taking in feedback at each stage to generate a more practical outline. The flow of feedback is similar to writing an article, where an author may send their draft to an editor, and with those revisions incorporated in, the publisher reviews for any last changes and finalizes.

    In this case, the top of the hierarchy is an egocentric action model, or a sequence of first-person images that infer which actions should take place based on its surroundings. During this stage, the observation plan from the video model is mapped over the space visible to the robot, helping the machine decide how to execute each task within the long-horizon goal. If a robot uses HiP to make tea, this means it will have mapped out exactly where the pot, sink, and other key visual elements are, and begin completing each sub-goal.Still, the multimodal work is limited by the lack of high-quality video foundation models. Once available, they could interface with HiP’s small-scale video models to further enhance visual sequence prediction and robot action generation. A higher-quality version would also reduce the current data requirements of the video models.That being said, the CSAIL team’s approach only used a tiny bit of data overall. Moreover, HiP was cheap to train and demonstrated the potential of using readily available foundation models to complete long-horizon tasks. “What Anurag has demonstrated is proof-of-concept of how we can take models trained on separate tasks and data modalities and combine them into models for robotic planning. In the future, HiP could be augmented with pre-trained models that can process touch and sound to make better plans,” says senior author Pulkit Agrawal, MIT assistant professor in EECS and director of the Improbable AI Lab. The group is also considering applying HiP to solving real-world long-horizon tasks in robotics.Ajay and Agrawal are lead authors on a paper describing the work. They are joined by MIT professors and CSAIL principal investigators Tommi Jaakkola, Joshua Tenenbaum, and Leslie Pack Kaelbling; CSAIL research affiliate and MIT-IBM AI Lab research manager Akash Srivastava; graduate students Seungwook Han and Yilun Du ’19; former postdoc Abhishek Gupta, who is now assistant professor at University of Washington; and former graduate student Shuang Li PhD ’23.

    The team’s work was supported, in part, by the National Science Foundation, the U.S. Defense Advanced Research Projects Agency, the U.S. Army Research Office, the U.S. Office of Naval Research Multidisciplinary University Research Initiatives, and the MIT-IBM Watson AI Lab. Their findings were presented at the 2023 Conference on Neural Information Processing Systems (NeurIPS). More

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    Helping computer vision and language models understand what they see

    Powerful machine-learning algorithms known as vision and language models, which learn to match text with images, have shown remarkable results when asked to generate captions or summarize videos.

    While these models excel at identifying objects, they often struggle to understand concepts, like object attributes or the arrangement of items in a scene. For instance, a vision and language model might recognize the cup and table in an image, but fail to grasp that the cup is sitting on the table.

    Researchers from MIT, the MIT-IBM Watson AI Lab, and elsewhere have demonstrated a new technique that utilizes computer-generated data to help vision and language models overcome this shortcoming.

    The researchers created a synthetic dataset of images that depict a wide range of scenarios, object arrangements, and human actions, coupled with detailed text descriptions. They used this annotated dataset to “fix” vision and language models so they can learn concepts more effectively. Their technique ensures these models can still make accurate predictions when they see real images.

    When they tested models on concept understanding, the researchers found that their technique boosted accuracy by up to 10 percent. This could improve systems that automatically caption videos or enhance models that provide natural language answers to questions about images, with applications in fields like e-commerce or health care.

    “With this work, we are going beyond nouns in the sense that we are going beyond just the names of objects to more of the semantic concept of an object and everything around it. Our idea was that, when a machine-learning model sees objects in many different arrangements, it will have a better idea of how arrangement matters in a scene,” says Khaled Shehada, a graduate student in the Department of Electrical Engineering and Computer Science and co-author of a paper on this technique.

    Shehada wrote the paper with lead author Paola Cascante-Bonilla, a computer science graduate student at Rice University; Aude Oliva, director of strategic industry engagement at the MIT Schwarzman College of Computing, MIT director of the MIT-IBM Watson AI Lab, and a senior research scientist in the Computer Science and Artificial Intelligence Laboratory (CSAIL); senior author Leonid Karlinsky, a research staff member in the MIT-IBM Watson AI Lab; and others at MIT, the MIT-IBM Watson AI Lab, Georgia Tech, Rice University, École des Ponts, Weizmann Institute of Science, and IBM Research. The paper will be presented at the International Conference on Computer Vision.

    Focusing on objects

    Vision and language models typically learn to identify objects in a scene, and can end up ignoring object attributes, such as color and size, or positional relationships, such as which object is on top of another object.

    This is due to the method with which these models are often trained, known as contrastive learning. This training method involves forcing a model to predict the correspondence between images and text. When comparing natural images, the objects in each scene tend to cause the most striking differences. (Perhaps one image shows a horse in a field while the second shows a sailboat on the water.)

    “Every image could be uniquely defined by the objects in the image. So, when you do contrastive learning, just focusing on the nouns and objects would solve the problem. Why would the model do anything differently?” says Karlinsky.

    The researchers sought to mitigate this problem by using synthetic data to fine-tune a vision and language model. The fine-tuning process involves tweaking a model that has already been trained to improve its performance on a specific task.

    They used a computer to automatically create synthetic videos with diverse 3D environments and objects, such as furniture and luggage, and added human avatars that interacted with the objects.

    Using individual frames of these videos, they generated nearly 800,000 photorealistic images, and then paired each with a detailed caption. The researchers developed a methodology for annotating every aspect of the image to capture object attributes, positional relationships, and human-object interactions clearly and consistently in dense captions.

    Because the researchers created the images, they could control the appearance and position of objects, as well as the gender, clothing, poses, and actions of the human avatars.

    “Synthetic data allows a lot of diversity. With real images, you might not have a lot of elephants in a room, but with synthetic data, you could actually have a pink elephant in a room with a human, if you want,” Cascante-Bonilla says.

    Synthetic data have other advantages, too. They are cheaper to generate than real data, yet the images are highly photorealistic. They also preserve privacy because no real humans are shown in the images. And, because data are produced automatically by a computer, they can be generated quickly in massive quantities.

    By using different camera viewpoints, or slightly changing the positions or attributes of objects, the researchers created a dataset with a far wider variety of scenarios than one would find in a natural dataset.

    Fine-tune, but don’t forget

    However, when one fine-tunes a model with synthetic data, there is a risk that model might “forget” what it learned when it was originally trained with real data.

    The researchers employed a few techniques to prevent this problem, such as adjusting the synthetic data so colors, lighting, and shadows more closely match those found in natural images. They also made adjustments to the model’s inner-workings after fine-tuning to further reduce any forgetfulness.

    Their synthetic dataset and fine-tuning strategy improved the ability of popular vision and language models to accurately recognize concepts by up to 10 percent. At the same time, the models did not forget what they had already learned.

    Now that they have shown how synthetic data can be used to solve this problem, the researchers want to identify ways to improve the visual quality and diversity of these data, as well as the underlying physics that makes synthetic scenes look realistic. In addition, they plan to test the limits of scalability, and investigate whether model improvement starts to plateau with larger and more diverse synthetic datasets.

    This research is funded, in part, by the U.S. Defense Advanced Research Projects Agency, the National Science Foundation, and the MIT-IBM Watson AI Lab. More

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    A new chip for decoding data transmissions demonstrates record-breaking energy efficiency

    Imagine using an online banking app to deposit money into your account. Like all information sent over the internet, those communications could be corrupted by noise that inserts errors into the data.

    To overcome this problem, senders encode data before they are transmitted, and then a receiver uses a decoding algorithm to correct errors and recover the original message. In some instances, data are received with reliability information that helps the decoder figure out which parts of a transmission are likely errors.

    Researchers at MIT and elsewhere have developed a decoder chip that employs a new statistical model to use this reliability information in a way that is much simpler and faster than conventional techniques.

    Their chip uses a universal decoding algorithm the team previously developed, which can unravel any error correcting code. Typically, decoding hardware can only process one particular type of code. This new, universal decoder chip has broken the record for energy-efficient decoding, performing between 10 and 100 times better than other hardware.

    This advance could enable mobile devices with fewer chips, since they would no longer need separate hardware for multiple codes. This would reduce the amount of material needed for fabrication, cutting costs and improving sustainability. By making the decoding process less energy intensive, the chip could also improve device performance and lengthen battery life. It could be especially useful for demanding applications like augmented and virtual reality and 5G networks.

    “This is the first time anyone has broken below the 1 picojoule-per-bit barrier for decoding. That is roughly the same amount of energy you need to transmit a bit inside the system. It had been a big symbolic threshold, but it also changes the balance in the receiver of what might be the most pressing part from an energy perspective — we can move that away from the decoder to other elements,” says Muriel Médard, the School of Science NEC Professor of Software Science and Engineering, a professor in the Department of Electrical Engineering and Computer Science, and a co-author of a paper presenting the new chip.

    Médard’s co-authors include lead author Arslan Riaz, a graduate student at Boston University (BU); Rabia Tugce Yazicigil, assistant professor of electrical and computer engineering at BU; and Ken R. Duffy, then director of the Hamilton Institute at Maynooth University and now a professor at Northeastern University, as well as others from MIT, BU, and Maynooth University. The work is being presented at the International Solid-States Circuits Conference.

    Smarter sorting

    Digital data are transmitted over a network in the form of bits (0s and 1s). A sender encodes data by adding an error-correcting code, which is a redundant string of 0s and 1s that can be viewed as a hash. Information about this hash is held in a specific code book. A decoding algorithm at the receiver, designed for this particular code, uses its code book and the hash structure to retrieve the original information, which may have been jumbled by noise. Since each algorithm is code-specific, and most require dedicated hardware, a device would need many chips to decode different codes.

    The researchers previously demonstrated GRAND (Guessing Random Additive Noise Decoding), a universal decoding algorithm that can crack any code. GRAND works by guessing the noise that affected the transmission, subtracting that noise pattern from the received data, and then checking what remains in a code book. It guesses a series of noise patterns in the order they are likely to occur.

    Data are often received with reliability information, also called soft information, that helps a decoder figure out which pieces are errors. The new decoding chip, called ORBGRAND (Ordered Reliability Bits GRAND), uses this reliability information to sort data based on how likely each bit is to be an error.

    But it isn’t as simple as ordering single bits. While the most unreliable bit might be the likeliest error, perhaps the third and fourth most unreliable bits together are as likely to be an error as the seventh-most unreliable bit. ORBGRAND uses a new statistical model that can sort bits in this fashion, considering that multiple bits together are as likely to be an error as some single bits.

    “If your car isn’t working, soft information might tell you that it is probably the battery. But if it isn’t the battery alone, maybe it is the battery and the alternator together that are causing the problem. This is how a rational person would troubleshoot — you’d say that it could actually be these two things together before going down the list to something that is much less likely,” Médard says.

    This is a much more efficient approach than traditional decoders, which would instead look at the code structure and have a performance that is generally designed for the worst-case.

    “With a traditional decoder, you’d pull out the blueprint of the car and examine each and every piece. You’ll find the problem, but it will take you a long time and you’ll get very frustrated,” Médard explains.

    ORBGRAND stops sorting as soon as a code word is found, which is often very soon. The chip also employs parallelization, generating and testing multiple noise patterns simultaneously so it finds the code word faster. Because the decoder stops working once it finds the code word, its energy consumption stays low even though it runs multiple processes simultaneously.

    Record-breaking efficiency

    When they compared their approach to other chips, ORBGRAND decoded with maximum accuracy while consuming only 0.76 picojoules of energy per bit, breaking the previous performance record. ORBGRAND consumes between 10 and 100 times less energy than other devices.

    One of the biggest challenges of developing the new chip came from this reduced energy consumption, Médard says. With ORBGRAND, generating noise sequences is now so energy-efficient that other processes the researchers hadn’t focused on before, like checking the code word in a code book, consume most of the effort.

    “Now, this checking process, which is like turning on the car to see if it works, is the hardest part. So, we need to find more efficient ways to do that,” she says.

    The team is also exploring ways to change the modulation of transmissions so they can take advantage of the improved efficiency of the ORBGRAND chip. They also plan to see how their technique could be utilized to more efficiently manage multiple transmissions that overlap.

    The research is funded, in part, by the U.S. Defense Advanced Research Projects Agency (DARPA) and Science Foundation Ireland. More

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    A faster way to preserve privacy online

    Searching the internet can reveal information a user would rather keep private. For instance, when someone looks up medical symptoms online, they could reveal their health conditions to Google, an online medical database like WebMD, and perhaps hundreds of these companies’ advertisers and business partners.

    For decades, researchers have been crafting techniques that enable users to search for and retrieve information from a database privately, but these methods remain too slow to be effectively used in practice.

    MIT researchers have now developed a scheme for private information retrieval that is about 30 times faster than other comparable methods. Their technique enables a user to search an online database without revealing their query to the server. Moreover, it is driven by a simple algorithm that would be easier to implement than the more complicated approaches from previous work.

    Their technique could enable private communication by preventing a messaging app from knowing what users are saying or who they are talking to. It could also be used to fetch relevant online ads without advertising servers learning a users’ interests.

    “This work is really about giving users back some control over their own data. In the long run, we’d like browsing the web to be as private as browsing a library. This work doesn’t achieve that yet, but it starts building the tools to let us do this sort of thing quickly and efficiently in practice,” says Alexandra Henzinger, a computer science graduate student and lead author of a paper introducing the technique.

    Co-authors include Matthew Hong, an MIT computer science graduate student; Henry Corrigan-Gibbs, the Douglas Ross Career Development Professor of Software Technology in the MIT Department of Electrical Engineering and Computer Science (EECS) and a member of the Computer Science and Artificial Intelligence Laboratory (CSAIL); Sarah Meiklejohn, a professor in cryptography and security at University College London and a staff research scientist at Google; and senior author Vinod Vaikuntanathan, an EECS professor and principal investigator in CSAIL. The research will be presented at the 2023 USENIX Security Symposium. 

    Preserving privacy

    The first schemes for private information retrieval were developed in the 1990s, partly by researchers at MIT. These techniques enable a user to communicate with a remote server that holds a database, and read records from that database without the server knowing what the user is reading.

    To preserve privacy, these techniques force the server to touch every single item in the database, so it can’t tell which entry a user is searching for. If one area is left untouched, the server would learn that the client is not interested in that item. But touching every item when there may be millions of database entries slows down the query process.

    To speed things up, the MIT researchers developed a protocol, known as Simple PIR, in which the server performs much of the underlying cryptographic work in advance, before a client even sends a query. This preprocessing step produces a data structure that holds compressed information about the database contents, and which the client downloads before sending a query.

    In a sense, this data structure is like a hint for the client about what is in the database.

    “Once the client has this hint, it can make an unbounded number of queries, and these queries are going to be much smaller in both the size of the messages you are sending and the work that you need the server to do. This is what makes Simple PIR so much faster,” Henzinger explains.

    But the hint can be relatively large in size. For example, to query a 1-gigabyte database, the client would need to download a 124-megabyte hint. This drives up communication costs, which could make the technique difficult to implement on real-world devices.

    To reduce the size of the hint, the researchers developed a second technique, known as Double PIR, that basically involves running the Simple PIR scheme twice. This produces a much more compact hint that is fixed in size for any database.

    Using Double PIR, the hint for a 1 gigabyte database would only be 16 megabytes.

    “Our Double PIR scheme runs a little bit slower, but it will have much lower communication costs. For some applications, this is going to be a desirable tradeoff,” Henzinger says.

    Hitting the speed limit

    They tested the Simple PIR and Double PIR schemes by applying them to a task in which a client seeks to audit a specific piece of information about a website to ensure that website is safe to visit. To preserve privacy, the client cannot reveal the website it is auditing.

    The researchers’ fastest technique was able to successfully preserve privacy while running at about 10 gigabytes per second. Previous schemes could only achieve a throughput of about 300 megabytes per second.

    They show that their method approaches the theoretical speed limit for private information retrieval — it is nearly the fastest possible scheme one can build in which the server touches every record in the database, adds Corrigan-Gibbs.

    In addition, their method only requires a single server, making it much simpler than many top-performing techniques that require two separate servers with identical databases. Their method outperformed these more complex protocols.

    “I’ve been thinking about these schemes for some time, and I never thought this could be possible at this speed. The folklore was that any single-server scheme is going to be really slow. This work turns that whole notion on its head,” Corrigan-Gibbs says.

    While the researchers have shown that they can make PIR schemes much faster, there is still work to do before they would be able to deploy their techniques in real-world scenarios, says Henzinger. They would like to cut the communication costs of their schemes while still enabling them to achieve high speeds. In addition, they want to adapt their techniques to handle more complex queries, such as general SQL queries, and more demanding applications, such as a general Wikipedia search. And in the long run, they hope to develop better techniques that can preserve privacy without requiring a server to touch every database item. 

    “I’ve heard people emphatically claiming that PIR will never be practical. But I would never bet against technology. That is an optimistic lesson to learn from this work. There are always ways to innovate,” Vaikuntanathan says.

    “This work makes a major improvement to the practical cost of private information retrieval. While it was known that low-bandwidth PIR schemes imply public-key cryptography, which is typically orders of magnitude slower than private-key cryptography, this work develops an ingenious method to bridge the gap. This is done by making a clever use of special properties of a public-key encryption scheme due to Regev to push the vast majority of the computational work to a precomputation step, in which the server computes a short ‘hint’ about the database,” says Yuval Ishai, a professor of computer science at Technion (the Israel Institute of Technology), who was not involved in the study. “What makes their approach particularly appealing is that the same hint can be used an unlimited number of times, by any number of clients. This renders the (moderate) cost of computing the hint insignificant in a typical scenario where the same database is accessed many times.”

    This work is funded, in part, by the National Science Foundation, Google, Facebook, MIT’s Fintech@CSAIL Initiative, an NSF Graduate Research Fellowship, an EECS Great Educators Fellowship, the National Institutes of Health, the Defense Advanced Research Projects Agency, the MIT-IBM Watson AI Lab, Analog Devices, Microsoft, and a Thornton Family Faculty Research Innovation Fellowship. More

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    Computational modeling guides development of new materials

    Metal-organic frameworks, a class of materials with porous molecular structures, have a variety of possible applications, such as capturing harmful gases and catalyzing chemical reactions. Made of metal atoms linked by organic molecules, they can be configured in hundreds of thousands of different ways.

    To help researchers sift through all of the possible metal-organic framework (MOF) structures and help identify the ones that would be most practical for a particular application, a team of MIT computational chemists has developed a model that can analyze the features of a MOF structure and predict if it will be stable enough to be useful.

    The researchers hope that these computational predictions will help cut the development time of new MOFs.

    “This will allow researchers to test the promise of specific materials before they go through the trouble of synthesizing them,” says Heather Kulik, an associate professor of chemical engineering at MIT.

    The MIT team is now working to develop MOFs that could be used to capture methane gas and convert it to useful compounds such as fuels.

    The researchers described their new model in two papers, one in the Journal of the American Chemical Society and one in Scientific Data. Graduate students Aditya Nandy and Gianmarco Terrones are the lead authors of the Scientific Data paper, and Nandy is also the lead author of the JACS paper. Kulik is the senior author of both papers.

    Modeling structure

    MOFs consist of metal atoms joined by organic molecules called linkers to create a rigid, cage-like structure. The materials also have many pores, which makes them useful for catalyzing reactions involving gases but can also make them less structurally stable.

    “The limitation in seeing MOFs realized at industrial scale is that although we can control their properties by controlling where each atom is in the structure, they’re not necessarily that stable, as far as materials go,” Kulik says. “They’re very porous and they can degrade under realistic conditions that we need for catalysis.”

    Scientists have been working on designing MOFs for more than 20 years, and thousands of possible structures have been published. A centralized repository contains about 10,000 of these structures but is not linked to any of the published findings on the properties of those structures.

    Kulik, who specializes in using computational modeling to discover structure-property relationships of materials, wanted to take a more systematic approach to analyzing and classifying the properties of MOFs.

    “When people make these now, it’s mostly trial and error. The MOF dataset is really promising because there are so many people excited about MOFs, so there’s so much to learn from what everyone’s been working on, but at the same time, it’s very noisy and it’s not systematic the way it’s reported,” she says.

    Kulik and her colleagues set out to analyze published reports of MOF structures and properties using a natural-language-processing algorithm. Using this algorithm, they scoured nearly 4,000 published papers, extracting information on the temperature at which a given MOF would break down. They also pulled out data on whether particular MOFs can withstand the conditions needed to remove solvents used to synthesize them and make sure they become porous.

    Once the researchers had this information, they used it to train two neural networks to predict MOFs’ thermal stability and stability during solvent removal, based on the molecules’ structure.

    “Before you start working with a material and thinking about scaling it up for different applications, you want to know will it hold up, or is it going to degrade in the conditions I would want to use it in?” Kulik says. “Our goal was to get better at predicting what makes a stable MOF.”

    Better stability

    Using the model, the researchers were able to identify certain features that influence stability. In general, simpler linkers with fewer chemical groups attached to them are more stable. Pore size is also important: Before the researchers did their analysis, it had been thought that MOFs with larger pores might be too unstable. However, the MIT team found that large-pore MOFs can be stable if other aspects of their structure counteract the large pore size.

    “Since MOFs have so many things that can vary at the same time, such as the metal, the linkers, the connectivity, and the pore size, it is difficult to nail down what governs stability across different families of MOFs,” Nandy says. “Our models enable researchers to make predictions on existing or new materials, many of which have yet to be made.”

    The researchers have made their data and models available online. Scientists interested in using the models can get recommendations for strategies to make an existing MOF more stable, and they can also add their own data and feedback on the predictions of the models.

    The MIT team is now using the model to try to identify MOFs that could be used to catalyze the conversion of methane gas to methanol, which could be used as fuel. Kulik also plans to use the model to create a new dataset of hypothetical MOFs that haven’t been built before but are predicted to have high stability. Researchers could then screen this dataset for a variety of properties.

    “People are interested in MOFs for things like quantum sensing and quantum computing, all sorts of different applications where you need metals distributed in this atomically precise way,” Kulik says.

    The research was funded by DARPA, the U.S. Office of Naval Research, the U.S. Department of Energy, a National Science Foundation Graduate Research Fellowship, a Career Award at the Scientific Interface from the Burroughs Wellcome Fund, and an AAAS Marion Milligan Mason Award. More