MIT chemical engineers have shown that specialized particles can oscillate together, demonstrating a phenomenon known as emergent behavior. Taking advantage of a phenomenon known as emergent behavior in the microscale, MIT engineers have designed simple microparticles that can collectively generate complex behavior, much the same way that a colony of ants can dig tunnels or collect food. Working together, the microparticles can generate a beating clock that oscillates at a very low frequency. These oscillations can then be harnessed to power tiny robotic devices, the researchers showed. "In addition to being interesting from a physics point of view, this behavior can also be translated into an on-board oscillatory electrical signal, which can be very powerful in microrobotic autonomy. There are a lot of electrical components that require such an oscillatory input," says Jingfan Yang, a recent MIT PhD recipient and one of the lead authors of the new study.

The ability to generate synthetic data has a variety of use cases across different domains. In education research, there is a growing need to have access to synthetic data to test certain concepts and ideas. In recent years, several deep learning architectures were used to aid in the generation of synthetic data - but with varying results. In the education context, the sophistication of implementing different models requiring large datasets is becoming very important. This study aims to compare the application of synthetic tabular data generation between a probabilistic model specifically a Bayesian Network, and a deep learning model, specifically a Generative Adversarial Network using a classification task. The results of this study indicate that synthetic tabular data generation is better suited for the education context using probabilistic models (overall accuracy of 75%) than deep learning architecture (overall accuracy of 38%) because of probabilistic interdependence. Lastly, we recommend that other data types, should be explored and evaluated for their application in generating synthetic data for education use cases.

The development of accurate constitutive models for materials that undergo path-dependent processes continues to be a complex challenge in computational solid mechanics. Challenges arise both in considering the appropriate model assumptions and from the viewpoint of data availability, verification, and validation. Recently, data-driven modeling approaches have been proposed that aim to establish stress-evolution laws that avoid user-chosen functional forms by relying on machine learning representations and algorithms. However, these approaches not only require a significant amount of data but also need data that probes the full stress space with a variety of complex loading paths. Furthermore, they rarely enforce all necessary thermodynamic principles as hard constraints. Hence, they are in particular not suitable for low-data or limited-data regimes, where the first arises from the cost of obtaining the data and the latter from the experimental limitations of obtaining labeled data, which is commonly the case in engineering applications. In this work, we discuss a hybrid framework that can work on a variable amount of data by relying on the modularity of the elastoplasticity formulation where each component of the model can be chosen to be either a classical phenomenological or a data-driven model depending on the amount of available information and the complexity of the response. The method is tested on synthetic uniaxial data coming from simulations as well as cyclic experimental data for structural materials. The discovered material models are found to not only interpolate well but also allow for accurate extrapolation in a thermodynamically consistent manner far outside the domain of the training data. Training aspects and details of the implementation of these models into Finite Element simulations are discussed and analyzed.

Fuels with high-knock resistance enable modern spark-ignition engines to achieve high efficiency and thus low CO2 emissions. Identification of molecules with desired autoignition properties indicated by a high research octane number and a high octane sensitivity is therefore of great practical relevance and can be supported by computer-aided molecular design (CAMD). Recent developments in the field of graph machine learning (graph-ML) provide novel, promising tools for CAMD. We propose a modular graph-ML CAMD framework that integrates generative graph-ML models with graph neural networks and optimization, enabling the design of molecules with desired ignition properties in a continuous molecular space. In particular, we explore the potential of Bayesian optimization and genetic algorithms in combination with generative graph-ML models. The graph-ML CAMD framework successfully identifies well-established high-octane components. It also suggests new candidates, one of which we experimentally investigate and use to illustrate the need for further auto-ignition training data.

Current robotic haptic object recognition relies on statistical measures derived from movement dependent interaction signals such as force, vibration or position. Mechanical properties that can be identified from these signals are intrinsic object properties that may yield a more robust object representation. Therefore, this paper proposes an object recognition framework using multiple representative mechanical properties: the coefficient of restitution, stiffness, viscosity and friction coefficient. These mechanical properties are identified in real-time using a dual Kalman filter, then used to classify objects. The proposed framework was tested with a robot identifying 20 objects through haptic exploration. The results demonstrate the technique's effectiveness and efficiency, and that all four mechanical properties are required for best recognition yielding a rate of 98.18 $\pm$ 0.424 %. Clustering with Gaussian mixture models further shows that using these mechanical properties results in superior recognition as compared to using statistical parameters of the interaction signals.

The discovery of novel inhibitor molecules for emerging drug-target proteins is widely acknowledged as a challenging inverse design problem: Exhaustive exploration of the vast chemical search space is impractical, especially when the target structure or active molecules are unknown. Here we validate experimentally the broad utility of a deep generative framework trained at-scale on protein sequences, small molecules, and their mutual interactions -- that is unbiased toward any specific target. As demonstrators, we consider two dissimilar and relevant SARS-CoV-2 targets: the main protease and the spike protein (receptor binding domain, RBD). To perform target-aware design of novel inhibitor molecules, a protein sequence-conditioned sampling on the generative foundation model is performed. Despite using only the target sequence information, and without performing any target-specific adaptation of the generative model, micromolar-level inhibition was observed in in vitro experiments for two candidates out of only four synthesized for each target. The most potent spike RBD inhibitor also exhibited activity against several variants in live virus neutralization assays. These results therefore establish that a single, broadly deployable generative foundation model for accelerated hit discovery is effective and efficient, even in the most general case where neither target structure nor binder information is available.

Built through the acquisition of 17 companies over approximately a 4-year timespan, the company has seen continued solid organic growth from their customers in their target markets of healthcare and consumer packaged goods and continues on their new customer acquisition journey. Westfall's corporate methodologies backed by their "Stacked Integration Model" certainly delivers as it relates to their value proposition but also has magnified the need for continuous improvement in key areas given its growth. This has resulted in a corporate structure which poses unique and nuanced supply chain challenges. The company provides end-to-end manufacturing capabilities, including product design, moldmaking, injection molding, assembly and more to a broad range of customers, and as David Schultz, VP, Chief Supply Chain Executive puts it, Westfall Technik counts "all the biggest logos" amongst its customers. Schultz, whose past experience includes several senior operating positions, more specifically, Chief Procurement Officer/Chief Supply Chain Officer for both private and publicly traded companies.

Hierarchical reinforcement learning (HRL) effectively improves agents' exploration efficiency on tasks with sparse reward, with the guide of high-quality hierarchical structures (e.g., subgoals or options). However, how to automatically discover high-quality hierarchical structures is still a great challenge. Previous HRL methods can hardly discover the hierarchical structures in complex environments due to the low exploration efficiency by exploiting the randomness-driven exploration paradigm. To address this issue, we propose CDHRL, a causality-driven hierarchical reinforcement learning framework, leveraging a causality-driven discovery instead of a randomness-driven exploration to effectively build high-quality hierarchical structures in complicated environments. The key insight is that the causalities among environment variables are naturally fit for modeling reachable subgoals and their dependencies and can perfectly guide to build high-quality hierarchical structures. The results in two complex environments, 2D-Minecraft and Eden, show that CDHRL significantly boosts exploration efficiency with the causality-driven paradigm.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst 2020 dataset in both energy and force prediction for numerous tasks and metrics.

Deep learning models are gaining popularity and potency in predicting polymer properties. These models can be built using pre-existing data and are useful for the rapid prediction of polymer properties. However, the performance of a deep learning model is intricately connected to its topology and the volume of training data. There is no facile protocol available to select a deep learning architecture, and there is a lack of a large volume of homogeneous sequence-property data of polymers. These two factors are the primary bottleneck for the efficient development of deep learning models. Here we assess the severity of these factors and propose new algorithms to address them. We show that a linear layer-by-layer expansion of a neural network can help in identifying the best neural network topology for a given problem. Moreover, we map the discrete sequence space of a polymer to a continuous one-dimensional latent space using a machine learning pipeline to identify minimal data points for building a universal deep learning model. We implement these approaches for three representative cases of building sequence-property surrogate models, viz., the single-molecule radius of gyration of a copolymer, adhesive free energy of a copolymer, and copolymer compatibilizer, demonstrating the generality of the proposed strategies. This work establishes efficient methods for building universal deep learning models with minimal data and hyperparameters for predicting sequence-defined properties of polymers.