Assistant Professor Wim van Rees and his team have developed simulations of self-propelled undulatory swimmers to better understand how fish-like deformable fins could improve propulsion in underwater devices, seen here in a top-down view. MIT ocean and mechanical engineers are using advances in scientific computing to address the ocean's many challenges, and seize its opportunities. There are few environments as unforgiving as the ocean. Its unpredictable weather patterns and limitations in terms of communications have left large swaths of the ocean unexplored and shrouded in mystery. "The ocean is a fascinating environment with a number of current challenges like microplastics, algae blooms, coral bleaching, and rising temperatures," says Wim van Rees, the ABS Career Development Professor at MIT. "At the same time, the ocean holds countless opportunities -- from aquaculture to energy harvesting and exploring the many ocean creatures we haven't discovered yet."
There are few environments as unforgiving as the ocean. Its unpredictable weather patterns and limitations in terms of communications have left large swaths of the ocean unexplored and shrouded in mystery. "The ocean is a fascinating environment with a number of current challenges like microplastics, algae blooms, coral bleaching, and rising temperatures," says Wim van Rees, the ABS Career Development Professor at MIT. "At the same time, the ocean holds countless opportunities -- from aquaculture to energy harvesting and exploring the many ocean creatures we haven't discovered yet." Ocean engineers and mechanical engineers, like van Rees, are using advances in scientific computing to address the ocean's many challenges, and seize its opportunities. These researchers are developing technologies to better understand our oceans, and how both organisms and human-made vehicles can move within them, from the micro scale to the macro scale.
Fusing artificial intelligence with mathematical optimization will dramatically increase the "brainpower" for the task at hand, whether it's optimizing flight patterns or bringing energy and food to underserved areas. That's the word from the academic researchers who are part of a new interdisciplinary institute that aims to integrate the two fields. The National AI Institute for Advances in Optimization (AI4OPT) is led by a multidisciplinary team from six U.S. universities, including computer science and civil, environmental, electrical, and computer engineering professors. The combined methods will foster no less than a "paradigm shift" in optimization, said Pascal Van Hentenryck, professor of industrial and systems engineering at Georgia Tech and institute lead. According to Hentenryck, tackling problems at the scale and complexity faced by society today requires a fusion of optimization and machine learning, with the two technologies working hand-in-hand.
Machine learning-based methods have shown potential for optimizing existing molecules with more desirable properties, a critical step towards accelerating new chemical discovery. Here we propose QMO, a generic query-based molecule optimization framework that exploits latent embeddings from a molecule autoencoder. QMO improves the desired properties of an input molecule based on efficient queries, guided by a set of molecular property predictions and evaluation metrics. We show that QMO outperforms existing methods in the benchmark tasks of optimizing small organic molecules for drug-likeness and solubility under similarity constraints. We also demonstrate substantial property improvement using QMO on two new and challenging tasks that are also important in real-world discovery problems: (1) optimizing existing potential SARS-CoV-2 main protease inhibitors towards higher binding affinity and (2) improving known antimicrobial peptides towards lower toxicity. Results from QMO show high consistency with external validations, suggesting an effective means to facilitate material optimization problems with design constraints. Zeroth-order optimization is used on problems where no explicit gradient function is accessible, but single points can be queried. Hoffman et al. present here a molecular design method that uses zeroth-order optimization to deal with the discreteness of molecule sequences and to incorporate external guidance from property evaluations and design constraints.
If you are in the fields of data science or machine learning, chances are you already are doing optimization! For example, training a neural network is an optimization problem, as we want to find the set of model weights that best minimizes the loss function. Finding the set of hyper parameters that results in the best performing model is another optimization problem. Optimization algorithms come in many forms, each created to solve a particular type of problem. In particular, one type of problem commonly faced by scientists in both academia and industry is the optimization of expensive-to-evaluate black box functions.
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Understanding the interactions formed between a ligand and its molecular target is key to guiding the optimization of molecules. Different experimental and computational methods have been applied to better understanding these intermolecular interactions. Here researchers report a method based on geometric deep learning that is capable of predicting the binding conformations of ligands to protein targets. The model learns a statistical potential based on the distance likelihood, which is tailor-made for each ligand–target pair. This potential can be coupled with global optimization algorithms to reproduce the experimental binding conformations of ligands.
Across industries, value chains are facing increasing uncertainty from climatic anomalies, market volatility, and the COVID-19 pandemic, among other factors. Industries as diverse as agriculture, oil and gas, and mining face essentially the same problem: they need the ability to both run with increased efficiency and recover quickly from unforeseen or unexpected challenges. But these two goals often conflict. If companies simply increase production levels, they'll inevitably run into bottlenecks--and if failures occur that worsen those bottlenecks, the entire network can slow down and become less resilient. For more on how COVID-19 has affected supply chains, see Knut Alicke, Richa Gupta, and Vera Trautwein, "Resetting supply chains for the next normal," July 21, 2020. Resolving this conflict presents several challenges.
Optimization problems are crucial in artificial intelligence. Optimization algorithms are generally used to adjust the performance of artificial intelligence models to minimize the error of mapping inputs to outputs. Current evaluation methods on optimization algorithms generally consider the performance in terms of quality. However, not all optimization algorithms for all test cases are evaluated equal from quality, the computation time should be also considered for optimization tasks. In this paper, we investigate the quality and computation time of optimization algorithms in optimization problems, instead of the one-for-all evaluation of quality. We select the well-known optimization algorithms (Bayesian optimization and evolutionary algorithms) and evaluate them on the benchmark test functions in terms of quality and computation time.
Last month aec tech invited industry-leading design technologists, data scientists, and machine learning (ML) experts to discuss the applications of machine learning and artificial intelligence in architecture, engineering and construction (AEC) today and towards the future. Machine learning is a branch of AI -- artificial intelligence -- that focuses on using data and algorithms to mimic human learning and improve its accuracy over time. Read below to learn more about our speakers and their work, in addition to a summary of the discussion. Leland Curtis is the former Co-Lead of Computational Design at SmithGroup. Leland implements Machine Learning into his design process through one application of ML called surrogate modeling.