Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully designed using known substructures. We propose a data-efficient and interpretable model for representing and reasoning over such molecules in terms of graph grammars that explicitly describe the hierarchical design space featuring motifs to be the design basis. We present a novel representation in the form of random walks over the design space, which facilitates both molecule generation and property prediction. We demonstrate clear advantages over existing methods in terms of performance, efficiency, and synthesizability of predicted molecules, and we provide detailed insights into the method's chemical interpretability.
Bayesian optimization has been successfully applied to optimize black-box functions where the number of evaluations is severely limited. However, in many real-world applications, it is hard or impossible to know in advance which designs are feasible due to some physical or system limitations. These issues lead to an even more challenging problem of optimizing an unknown function with unknown constraints. In this paper, we observe that in such scenarios optimal solution typically lies on the boundary between feasible and infeasible regions of the design space, making it considerably more difficult than that with interior optima. Inspired by this observation, we propose BE-CBO, a new Bayesian optimization method that efficiently explores the boundary between feasible and infeasible designs. To identify the boundary, we learn the constraints with an ensemble of neural networks that outperform the standard Gaussian Processes for capturing complex boundaries. Our method demonstrates superior performance against state-of-the-art methods through comprehensive experiments on synthetic and real-world benchmarks.
The realism of digital avatars is crucial in enabling telepresence applications with self-expression and customization. A key aspect of this realism originates from the physical accuracy of both a true-to-life body shape and clothing. While physical simulations can produce high-quality, realistic motions for clothed humans, they require precise estimation of body shape and high-quality garment assets with associated physical parameters for cloth simulations. However, manually creating these assets and calibrating their parameters is labor-intensive and requires specialized expertise. To address this gap, we propose DiffAvatar, a novel approach that performs body and garment co-optimization using differentiable simulation. By integrating physical simulation into the optimization loop and accounting for the complex nonlinear behavior of cloth and its intricate interaction with the body, our framework recovers body and garment geometry and extracts important material parameters in a physically plausible way. Our experiments demonstrate that our approach generates realistic clothing and body shape that can be easily used in downstream applications.
We propose a hybrid neural network and physics framework for reduced-order modeling of elastoplasticity and fracture. State-of-the-art scientific computing models like the Material Point Method (MPM) faithfully simulate large-deformation elastoplasticity and fracture mechanics. However, their long runtime and large memory consumption render them unsuitable for applications constrained by computation time and memory usage, e.g., virtual reality. To overcome these barriers, we propose a reduced-order framework. Our key innovation is training a low-dimensional manifold for the Kirchhoff stress field via an implicit neural representation. This low-dimensional neural stress field (NSF) enables efficient evaluations of stress values and, correspondingly, internal forces at arbitrary spatial locations. In addition, we also train neural deformation and affine fields to build low-dimensional manifolds for the deformation and affine momentum fields. These neural stress, deformation, and affine fields share the same low-dimensional latent space, which uniquely embeds the high-dimensional simulation state. After training, we run new simulations by evolving in this single latent space, which drastically reduces the computation time and memory consumption. Our general continuum-mechanics-based reduced-order framework is applicable to any phenomena governed by the elastodynamics equation. To showcase the versatility of our framework, we simulate a wide range of material behaviors, including elastica, sand, metal, non-Newtonian fluids, fracture, contact, and collision. We demonstrate dimension reduction by up to 100,000X and time savings by up to 10X.
The automated assembly of complex products requires a system that can automatically plan a physically feasible sequence of actions for assembling many parts together. In this paper, we present ASAP, a physics-based planning approach for automatically generating such a sequence for general-shaped assemblies. ASAP accounts for gravity to design a sequence where each sub-assembly is physically stable with a limited number of parts being held and a support surface. We apply efficient tree search algorithms to reduce the combinatorial complexity of determining such an assembly sequence. The search can be guided by either geometric heuristics or graph neural networks trained on data with simulation labels. Finally, we show the superior performance of ASAP at generating physically realistic assembly sequence plans on a large dataset of hundreds of complex product assemblies. We further demonstrate the applicability of ASAP on both simulation and real-world robotic setups. Project website: asap.csail.mit.edu
The prediction of molecular properties is a crucial task in the field of material and drug discovery. The potential benefits of using deep learning techniques are reflected in the wealth of recent literature. Still, these techniques are faced with a common challenge in practice: Labeled data are limited by the cost of manual extraction from literature and laborious experimentation. In this work, we propose a data-efficient property predictor by utilizing a learnable hierarchical molecular grammar that can generate molecules from grammar production rules. Such a grammar induces an explicit geometry of the space of molecular graphs, which provides an informative prior on molecular structural similarity. The property prediction is performed using graph neural diffusion over the grammar-induced geometry. On both small and large datasets, our evaluation shows that this approach outperforms a wide spectrum of baselines, including supervised and pre-trained graph neural networks. We include a detailed ablation study and further analysis of our solution, showing its effectiveness in cases with extremely limited data. Code is available at https://github.com/gmh14/Geo-DEG.
The advancement of Large Language Models (LLMs), including GPT-4, provides exciting new opportunities for generative design. We investigate the application of this tool across the entire design and manufacturing workflow. Specifically, we scrutinize the utility of LLMs in tasks such as: converting a text-based prompt into a design specification, transforming a design into manufacturing instructions, producing a design space and design variations, computing the performance of a design, and searching for designs predicated on performance. Through a series of examples, we highlight both the benefits and the limitations of the current LLMs. By exposing these limitations, we aspire to catalyze the continued improvement and progression of these models.
We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method's ability to learn constitutive laws from videos.
Shape assembly composes complex shapes geometries by arranging simple part geometries and has wide applications in autonomous robotic assembly and CAD modeling. Existing works focus on geometry reasoning and neglect the actual physical assembly process of matching and fitting joints, which are the contact surfaces connecting different parts. In this paper, we consider contacting joints for the task of multi-part assembly. A successful joint-optimized assembly needs to satisfy the bilateral objectives of shape structure and joint alignment. We propose a hierarchical graph learning approach composed of two levels of graph representation learning. The part graph takes part geometries as input to build the desired shape structure. The joint-level graph uses part joints information and focuses on matching and aligning joints. The two kinds of information are combined to achieve the bilateral objectives. Extensive experiments demonstrate that our method outperforms previous methods, achieving better shape structure and higher joint alignment accuracy.
The conflict between strength and toughness is a fundamental problem in engineering materials design. However, systematic discovery of microstructured composites with optimal strength-toughness trade-offs has never been demonstrated due to the discrepancies between simulation and reality and the lack of data-efficient exploration of the entire Pareto front. Here, we report a widely applicable pipeline harnessing physical experiments, numerical simulations, and artificial neural networks to efficiently discover microstructured designs that are simultaneously tough and strong. Using a physics-based simulator with moderate complexity, our strategy runs a data-driven proposal-validation workflow in a nested-loop fashion to bridge the gap between simulation and reality in high sample efficiency. Without any prescribed expert knowledge of materials design, our approach automatically identifies existing toughness enhancement mechanisms that were traditionally discovered through trial-and-error or biomimicry. We provide a blueprint for the computational discovery of optimal designs, which inverts traditional scientific approaches, and is applicable to a wide range of research problems beyond composites, including polymer chemistry, fluid dynamics, meteorology, and robotics.