Wojciech Matusik

Minghao Guo, Veronika Thost, Beichen Li et al.

The problem of molecular generation has received significant attention recently. Existing methods are typically based on deep neural networks and require training on large datasets with tens of thousands of samples. In practice, however, the size of class-specific chemical datasets is usually limited (e.g., dozens of samples) due to labor-intensive experimentation and data collection. This presents a considerable challenge for the deep learning generative models to comprehensively describe the molecular design space. Another major challenge is to generate only physically synthesizable molecules. This is a non-trivial task for neural network-based generative models since the relevant chemical knowledge can only be extracted and generalized from the limited training data. In this work, we propose a data-efficient generative model that can be learned from datasets with orders of magnitude smaller sizes than common benchmarks. At the heart of this method is a learnable graph grammar that generates molecules from a sequence of production rules. Without any human assistance, these production rules are automatically constructed from training data. Furthermore, additional chemical knowledge can be incorporated in the model by further grammar optimization. Our learned graph grammar yields state-of-the-art results on generating high-quality molecules for three monomer datasets that contain only ${\sim}20$ samples each. Our approach also achieves remarkable performance in a challenging polymer generation task with only $117$ training samples and is competitive against existing methods using $81$k data points. Code is available at https://github.com/gmh14/data_efficient_grammar.

Jie Xu, Viktor Makoviychuk, Yashraj Narang et al. · gatech, nvidia

Deep reinforcement learning can generate complex control policies, but requires large amounts of training data to work effectively. Recent work has attempted to address this issue by leveraging differentiable simulators. However, inherent problems such as local minima and exploding/vanishing numerical gradients prevent these methods from being generally applied to control tasks with complex contact-rich dynamics, such as humanoid locomotion in classical RL benchmarks. In this work we present a high-performance differentiable simulator and a new policy learning algorithm (SHAC) that can effectively leverage simulation gradients, even in the presence of non-smoothness. Our learning algorithm alleviates problems with local minima through a smooth critic function, avoids vanishing/exploding gradients through a truncated learning window, and allows many physical environments to be run in parallel. We evaluate our method on classical RL control tasks, and show substantial improvements in sample efficiency and wall-clock time over state-of-the-art RL and differentiable simulation-based algorithms. In addition, we demonstrate the scalability of our method by applying it to the challenging high-dimensional problem of muscle-actuated locomotion with a large action space, achieving a greater than 17x reduction in training time over the best-performing established RL algorithm.

Alston Lo, Luka Mucko, Austin H. Cheng et al.

Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models such as OXtal dramatically reduce this cost by sampling stable organic crystal structures directly. However, OXtal forgoes explicit lattice parametrization in favour of modelling large crops of the bulk material with expensive triangle layers, which can incur a computational cost of minutes per molecule. In this paper, we reduce this to seconds with Clari, a large-scale flow matching model that generates redundancy-free unit cells and replaces triangle layers with pure pair-bias attention. Clari requires only atom types and bonds as input and does not need an RDKit-sanitizable input molecule, which expands its applicability to challenging chemistries such as fullerenes, metal complexes, and atom clusters. We further ablate key design choices such as auxiliary losses, timestep distributions, noise priors, and self-conditioning. On OXtal's test sets, we surpass OXtal's solve rate while obtaining a speedup of $15$-$30\times$. Because Clari also models explicit hydrogens, it supports inference-time scaling via direct energy ranking, without any decoration or relaxation step. When generating 150 crystals and selecting the top-30 by energy, we further improve solve rate while maintaining a speedup of $5$-$8\times$. We also introduce the CSD Teaching Subset as a new test split of diverse and complex molecules for future benchmarking. Our contributions enable CSP within seconds, making large-scale virtual screening of organic solids practical. Code is available at https://github.com/aspuru-guzik-group/clari.

Michael Sun, Alston Lo, Minghao Guo et al.

Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize both problems using ideas from program synthesis. Drawing inspiration from syntax-guided synthesis approaches, we decouple the syntactic skeleton from the semantics of a synthetic tree to create a bilevel framework for reasoning about the combinatorial space of synthesis pathways. Given a molecule we aim to generate analogs for, we iteratively refine its skeletal characteristics via Markov Chain Monte Carlo simulations over the space of syntactic skeletons. Given a black-box oracle to optimize, we formulate a joint design space over syntactic templates and molecular descriptors and introduce evolutionary algorithms that optimize both syntactic and semantic dimensions synergistically. Our key insight is that once the syntactic skeleton is set, we can amortize over the search complexity of deriving the program's semantics by training policies to fully utilize the fixed horizon Markov Decision Process imposed by the syntactic template. We demonstrate performance advantages of our bilevel framework for synthesizable analog generation and synthesizable molecule design. Notably, our approach offers the user explicit control over the resources required to perform synthesis and biases the design space towards simpler solutions, making it particularly promising for autonomous synthesis platforms. Code is at https://github.com/shiningsunnyday/SynthesisNet.

Yifei Li, Hsiao-yu Chen, Egor Larionov et al. · mit

The realism of digital avatars is crucial in enabling telepresence applications with self-expression and customization. While physical simulations can produce realistic motions for clothed humans, they require 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. Current methods focus on reconstructing geometry, but don't generate complete assets for physics-based applications. To address this gap, we propose \papername,~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 suitable for downstream applications. We provide additional insights and results on our webpage: https://people.csail.mit.edu/liyifei/publication/diffavatar/

Minghao Guo, Veronika Thost, Samuel W Song et al.

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.

Pingchuan Ma, Peter Yichen Chen, Bolei Deng et al.

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.

Liane Makatura, Michael Foshey, Bohan Wang et al.

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.

Pingchuan Ma, Tao Du, Joshua B. Tenenbaum et al.

This work considers identifying parameters characterizing a physical system's dynamic motion directly from a video whose rendering configurations are inaccessible. Existing solutions require massive training data or lack generalizability to unknown rendering configurations. We propose a novel approach that marries domain randomization and differentiable rendering gradients to address this problem. Our core idea is to train a rendering-invariant state-prediction (RISP) network that transforms image differences into state differences independent of rendering configurations, e.g., lighting, shadows, or material reflectance. To train this predictor, we formulate a new loss on rendering variances using gradients from differentiable rendering. Moreover, we present an efficient, second-order method to compute the gradients of this loss, allowing it to be integrated seamlessly into modern deep learning frameworks. We evaluate our method in rigid-body and deformable-body simulation environments using four tasks: state estimation, system identification, imitation learning, and visuomotor control. We further demonstrate the efficacy of our approach on a real-world example: inferring the state and action sequences of a quadrotor from a video of its motion sequences. Compared with existing methods, our approach achieves significantly lower reconstruction errors and has better generalizability among unknown rendering configurations.

Yichen Li, Kaichun Mo, Yueqi Duan et al.

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.

Haixu Wu, Minghao Guo, Zongyi Li et al.

Neural simulators promise efficient surrogates for physics simulation, but scaling them is bottlenecked by the prohibitive cost of generating high-fidelity training data. Pre-training on abundant off-the-shelf geometries offers a natural alternative, yet faces a fundamental gap: supervision on static geometry alone ignores dynamics and can lead to negative transfer on physics tasks. We present GeoPT, a unified pre-trained model for general physics simulation based on lifted geometric pre-training. The core idea is to augment geometry with synthetic dynamics, enabling dynamics-aware self-supervision without physics labels. Pre-trained on over one million samples, GeoPT consistently improves industrial-fidelity benchmarks spanning fluid mechanics for cars, aircraft, and ships, and solid mechanics in crash simulation, reducing labeled data requirements by 20-60% and accelerating convergence by 2$\times$. These results show that lifting with synthetic dynamics bridges the geometry-physics gap, unlocking a scalable path for neural simulation and potentially beyond. Code is available at https://github.com/Physics-Scaling/GeoPT.

Zeshun Zong, Xuan Li, Minchen Li et al.

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.

Yunsheng Tian, Karl D. D. Willis, Bassel Al Omari et al.

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

Pramod Rao, Gereon Fox, Abhimitra Meka et al.

Achieving photorealistic 3D view synthesis and relighting of human portraits is pivotal for advancing AR/VR applications. Existing methodologies in portrait relighting demonstrate substantial limitations in terms of generalization and 3D consistency, coupled with inaccuracies in physically realistic lighting and identity preservation. Furthermore, personalization from a single view is difficult to achieve and often requires multiview images during the testing phase or involves slow optimization processes. This paper introduces Lite2Relight, a novel technique that can predict 3D consistent head poses of portraits while performing physically plausible light editing at interactive speed. Our method uniquely extends the generative capabilities and efficient volumetric representation of EG3D, leveraging a lightstage dataset to implicitly disentangle face reflectance and perform relighting under target HDRI environment maps. By utilizing a pre-trained geometry-aware encoder and a feature alignment module, we map input images into a relightable 3D space, enhancing them with a strong face geometry and reflectance prior. Through extensive quantitative and qualitative evaluations, we show that our method outperforms the state-of-the-art methods in terms of efficacy, photorealism, and practical application. This includes producing 3D-consistent results of the full head, including hair, eyes, and expressions. Lite2Relight paves the way for large-scale adoption of photorealistic portrait editing in various domains, offering a robust, interactive solution to a previously constrained problem. Project page: https://vcai.mpi-inf.mpg.de/projects/Lite2Relight/

Ziming Liu, Pingchuan Ma, Yixuan Wang et al.

A major challenge of AI + Science lies in their inherent incompatibility: today's AI is primarily based on connectionism, while science depends on symbolism. To bridge the two worlds, we propose a framework to seamlessly synergize Kolmogorov-Arnold Networks (KANs) and science. The framework highlights KANs' usage for three aspects of scientific discovery: identifying relevant features, revealing modular structures, and discovering symbolic formulas. The synergy is bidirectional: science to KAN (incorporating scientific knowledge into KANs), and KAN to science (extracting scientific insights from KANs). We highlight major new functionalities in the pykan package: (1) MultKAN: KANs with multiplication nodes. (2) kanpiler: a KAN compiler that compiles symbolic formulas into KANs. (3) tree converter: convert KANs (or any neural networks) to tree graphs. Based on these tools, we demonstrate KANs' capability to discover various types of physical laws, including conserved quantities, Lagrangians, symmetries, and constitutive laws.

Caoliwen Wang, Minghao Guo, Siyuan Chen et al.

A unified simulator that can model diverse physical phenomena without solver-specific redesign is a long-standing goal across simulation science. We present a learning-based particle simulator built on a single transformer architecture to model cloth, elastic solds, Newtonian and non-Newtonian fluids, granular materials, and molecular dynamics. Our model follows a prediction-correction design on a shared Lagrangian particle representation. An explicit predictor first advances particles under the known external forces, producing an intermediate state that captures externally driven motion but not inter-particle interactions. A learned corrector then predicts the residual position and velocity updates through three stages: a particle tokenizer that encodes local particle-particle, particle-boundary, and topology-guided interactions; a super-token encoder that hierarchically merges particle tokens into a compact set of super tokens via alternating self-attention and token merging; and a super-token decoder that lifts these super tokens back to particle resolution through cross-attention to predict per-particle position and velocity corrections. Progressive token merging reduces the attention cost at successive encoder layers by halving the token count at each level, and the decoder communicates through the compact super-token set rather than full particle-to-particle attention. Across the six dynamics categories, the same architecture generalizes to unseen materials, boundary configurations, initial conditions, and external forces. We further demonstrate downstream interactive control, inverse design, and learning from real-world manipulation data, reducing the need for per-phenomenon solver engineering.

Carl Osborne, Minghao Guo, Crystal Owens et al.

Neural preconditioners for real-time physics simulation offer promising data-driven priors, but they often fail to capture long-range couplings efficiently because they inherit local message passing or sparse-operator access patterns. We introduce the Hierarchical Transformer Preconditioner, a neural preconditioner anchored to a weak-admissibility H-matrix partition. The partition provides a multiscale structural prior (dense diagonal leaves plus coarsening off-diagonal tiles) that enables full-graph approximate-inverse computation with O(N) scaling at fixed block sizes. The network models the inverse through low-rank far-field factors and uses highway connections (axial buffers plus a global summary token) to propagate context across transformer depth. At each PCG iteration, preconditioner application reduces to batched dense GEMMs with regular memory access. The key training contribution is a cosine-Hutchinson probe objective that learns the action of MA on convergence-critical spectral subspaces, optimizing angular alignment of MAz with z rather than forcing eigenvalue clusters to a prescribed location. This removes unnecessary spectral-placement constraints from SAI-style objectives and improves conditioning on irregular spectra. Because both inference and apply are dense, dependency-free tensor programs, the full solve loop is captured as a single CUDA Graph. On stiff multiphase Poisson systems (up to 100:1 density contrast, N = 1,024-16,384), the solver runs from ~143 to ~21 fps. At N = 8,192, it reaches 17.9 ms/frame, with 2.2x speedup over GPU Jacobi, ~28x over GPU IC/DILU (AMGX multicolor_dilu), and 2.7x over neural SPAI retrained per scale on the same benchmark.

Daniel Xu, Yuxin Xie, Minghao Guo et al.

Classical deep learning typically operates on individual cases. Despite its success, real-world usage often requires repeated inference to estimate statistical quantities for complex decision-making tasks involving uncertainty or extreme-value analysis, resulting in substantial latency. We introduce neural statistical functions, a new family of models learned from pre-trained single-sample predictors and scattered data samples, which can directly infer statistics over continuous operating condition ranges without explicit sampling. By introducing the notion of prefix statistics, we transform and unify diverse statistical functions (e.g., integrals, quantiles, and maxima) into an interval-conditional framework, in which a principled identity between the prefix statistics and the individual-case regression serves as the learning objective. Neural statistical functions achieve strong performance in estimating essential statistics of complex physical processes, including accumulated energy in dynamical systems, quantiles of aerodynamic responses, and maximum stress in crash processes, while achieving up to a 100$\times$ reduction in model evaluations.

Zhiyang Dou, Minghao Guo, Haixu Wu et al.

Learning-based simulation of multi-object rigid-body dynamics remains difficult because contact is discontinuous and errors compound over long horizons. Most existing methods remain tied to mesh connectivity and vertex-level message passing, which limits their applicability to mesh-free inputs such as point clouds and leads to high computational cost. Efficiently modeling high-fidelity rigid-body dynamics from mesh-free representations, therefore, remains challenging. We introduce RigidFormer, an object-centric Transformer-based model that learns mesh-free rigid-body dynamics with controllable integration step sizes. RigidFormer reasons at the object level and advances each object through compact anchors; Anchor-Vertex Pooling enriches these anchors with local vertex features, retaining contact-relevant geometry without dense vertex-level interaction. We propose Anchor-based RoPE to inject anchor geometry into attention while respecting the unordered nature of objects and anchors: object-token processing is permutation-equivariant, and the mean-pooled anchor descriptor is invariant to anchor reindexing while preserving shape extent. RigidFormer further enforces rigidity by projecting updates onto the rigid-body manifold using differentiable Kabsch alignment. On standard benchmarks, RigidFormer outperforms or matches mesh-based baselines using point inputs, runs faster, generalizes to unseen point resolutions and across datasets, and scales to 200+ objects; we also show a preliminary extension to command-conditioned articulated bodies by treating body parts as interacting object-level components.

Minghao Guo, Victor Zordan, Sheldon Andrews et al.

We introduce Kinematic Kitbashing, an optimization framework that synthesizes articulated 3D objects by assembling reusable parts conditioned on an abstract kinematic graph. Given the graph and a library of articulated parts, our method optimizes per-part similarity transformations that place, orient, and scale each component into a coherent articulated object; optional graph edits further enable novel assemblies beyond the prescribed connectivity. Central to our method is an exemplar-based analogy for part placement: each reused component is paired with a single source asset that exemplifies how it attaches to its parent. We capture this attachment context using vector distance fields and measure consistency by integrating the matching error over the joint's full motion range. This yields a kinematics-aware attachment energy that favors placements that preserve the exemplar's local attachment neighborhood throughout articulation. To incorporate task-level functionality, we use this attachment energy as a prior in an annealed Langevin sampling framework, enabling gradient-free optimization of black-box functionality objectives. We demonstrate the versatility of kinematic kitbashing across diverse applications, including instantiating kinematic graphs from user-selected or automatically retrieved parts, synthesizing assemblies with user-defined functionality, and re-targeting articulations via graph edits.

Laki Iinbor, Zhiyang Dou, Wojciech Matusik

We introduce Soft Anisotropic Diagrams (SAD), an explicit and differentiable image representation parameterized by a set of adaptive sites in the image plane. In SAD, each site specifies an anisotropic metric and an additively weighted distance score, and we compute pixel colors as a softmax blend over a small per-pixel top-K subset of sites. We induce a soft anisotropic additively weighted Voronoi partition (i.e., an Apollonius diagram) with learnable per-site temperatures, preserving informative gradients while allowing clear, content-aligned boundaries and explicit ownership. Such a formulation enables efficient rendering by maintaining a per-query top-K map that approximates nearest neighbors under the same shading score, allowing GPU-friendly, fixed-size local computation. We update this list using our top-K propagation scheme inspired by jump flooding, augmented with stochastic injection to provide probabilistic global coverage. Training follows a GPU-first pipeline with gradient-weighted initialization, Adam optimization, and adaptive budget control through densification and pruning. Across standard benchmarks, SAD consistently outperforms Image-GS and Instant-NGP at matched bitrate. On Kodak, SAD reaches 46.0 dB PSNR with 2.2 s encoding time (vs. 28 s for Image-GS), and delivers 4-19 times end-to-end training speedups over state-of-the-art baselines. We demonstrate the effectiveness of SAD by showcasing the seamless integration with differentiable pipelines for forward and inverse problems, efficiency of fast random access, and compact storage.

Alexandra Irger, Ella Hugie, Minghao Guo et al.

Visualization is central to scientific discovery, yet authoring tools remain split between information and scientific visualization, and expertise in one rarely transfers to the other. Large Language Model (LLM) based systems promise to bridge this gap through natural language, but current approaches generate code non-deterministically, with no guarantee of correctness and no protection against silent data fabrication. We present Raiven, a conversational system that mediates visualization authoring through a formally defined domain-specific language. RaivenDSL unifies scientific and information visualization in a single representation spanning 2D, 3D, and tabular data. The LLM produces a compact RaivenDSL specification under schema-guided constraints, and a deterministic compiler translates it to executable D3 or VTK.js code. Because the LLM operates only on dataset metadata, outputs are deterministic, specifications are verifiable before execution, and data fabrication is impossible by construction. In a 100-task benchmark, Raiven achieves 100% compilation, is up to six times faster and six times cheaper than state-of-the-art LLMs, while improving interaction quality, correctness, and data faithfulness. An expert user study shows that Raiven significantly reduces debugging effort and makes it easier to produce correct visualizations.

Xiaoyan Cong, Zekun Li, Zhiyang Dou et al.

Large-scale foundation models (LFMs) have recently made impressive progress in text-to-motion generation by learning strong generative priors from massive 3D human motion datasets and paired text descriptions. However, how to effectively and efficiently leverage such single-purpose motion LFMs, i.e., text-to-motion synthesis, in more diverse cross-modal and in-context motion generation downstream tasks remains largely unclear. Prior work typically adapts pretrained generative priors to individual downstream tasks in a task-specific manner. In contrast, our goal is to unlock such priors to support a broad spectrum of downstream motion generation tasks within a single unified framework. To bridge this gap, we present UMO, a simple yet general unified formulation that casts diverse downstream tasks into compositions of atomic per-frame operations, enabling in-context adaptation to unlock the generative priors of pretrained DiT-based motion LFMs. Specifically, UMO introduces three learnable frame-level meta-operation embeddings to specify per-frame intent and employs lightweight temporal fusion to inject in-context cues into the pretrained backbone, with negligible runtime overhead compared to the base model. With this design, UMO finetunes the pretrained model, originally limited to text-to-motion generation, to support diverse previously unsupported tasks, including temporal inpainting, text-guided motion editing, text-serialized geometric constraints, and multi-identity reaction generation. Experiments demonstrate that UMO consistently outperforms task-specific and training-free baselines across a wide range of benchmarks, despite using a single unified model. Code and model will be publicly available. Project Page: https://oliver-cong02.github.io/UMO.github.io/

Beichen Li, Bolei Deng, Wan Shou et al.

The conflict between stiffness and toughness is a fundamental problem in engineering materials design. However, the systematic discovery of microstructured composites with optimal stiffness-toughness trade-offs has never been demonstrated, hindered by the discrepancies between simulation and reality and the lack of data-efficient exploration of the entire Pareto front. We introduce a generalizable pipeline that integrates physical experiments, numerical simulations, and artificial neural networks to address both challenges. Without any prescribed expert knowledge of material design, our approach implements a nested-loop proposal-validation workflow to bridge the simulation-to-reality gap and discover microstructured composites that are stiff and tough with high sample efficiency. Further analysis of Pareto-optimal designs allows us to automatically identify existing toughness enhancement mechanisms, which were previously discovered through trial-and-error or biomimicry. On a broader scale, our method provides a blueprint for computational design in various research areas beyond solid mechanics, such as polymer chemistry, fluid dynamics, meteorology, and robotics.

Michael Sun, Weize Yuan, Gang Liu et al.

Protein structure is central to biological function, and enabling multimodal protein models requires joint reasoning over sequence, structure, and function. A key barrier is the lack of principled protein structure tokenizers (PSTs): existing approaches fix token size or rely on continuous vector codebooks, limiting interpretability, multi-scale control, and transfer across architectures. We introduce GeoBPE, a geometry-grounded PST that transforms continuous, noisy, multi-scale backbone conformations into discrete ``sentences'' of geometry while enforcing global constraints. Analogous to byte-pair encoding, GeoBPE generates a hierarchical vocabulary of geometric primitives by iteratively (i) clustering Geo-Pair occurrences with k-medoids to yield a resolution-controllable vocabulary; (ii) quantizing each Geo-Pair to its closest medoid prototype; and (iii) reducing drift through differentiable inverse kinematics that optimizes boundary glue angles under an $\mathrm{SE}(3)$ end-frame loss. GeoBPE offers compression ($>$10x reduction in bits-per-residue at similar distortion rate), data efficiency ($>$10x less training data), and generalization (maintains test/train distortion ratio of $1.0-1.1$). It is architecture-agnostic: (a) its hierarchical vocabulary provides a strong inductive bias for coarsening residue-level embeddings from large PLMs into motif- and protein-level representations, consistently outperforming leading PSTs across $12$ tasks and $24$ test splits; (b) paired with a transformer, GeoBPE supports unconditional backbone generation via language modeling; and (c) tokens align with CATH functional families and support expert-interpretable case studies, offering functional meaning absent in prior PSTs. Code is available at https://github.com/shiningsunnyday/PT-BPE/.

Yian Wang, Han Yang, Minghao Guo et al.

Automatically generating interactive 3D environments is crucial for scaling up robotic data collection in simulation. While prior work has primarily focused on 3D asset placement, it often overlooks the physical relationships between objects (e.g., contact, support, balance, and containment), which are essential for creating complex and realistic manipulation scenarios such as tabletop arrangements, shelf organization, or box packing. Compared to classical 3D layout generation, producing complex physical scenes introduces additional challenges: (a) higher object density and complexity (e.g., a small shelf may hold dozens of books), (b) richer supporting relationships and compact spatial layouts, and (c) the need to accurately model both spatial placement and physical properties. To address these challenges, we propose PhyScensis, an LLM agent-based framework powered by a physics engine, to produce physically plausible scene configurations with high complexity. Specifically, our framework consists of three main components: an LLM agent iteratively proposes assets with spatial and physical predicates; a solver, equipped with a physics engine, realizes these predicates into a 3D scene; and feedback from the solver informs the agent to refine and enrich the configuration. Moreover, our framework preserves strong controllability over fine-grained textual descriptions and numerical parameters (e.g., relative positions, scene stability), enabled through probabilistic programming for stability and a complementary heuristic that jointly regulates stability and spatial relations. Experimental results show that our method outperforms prior approaches in scene complexity, visual quality, and physical accuracy, offering a unified pipeline for generating complex physical scene layouts for robotic manipulation.

Yunsheng Tian, Ane Zuniga, Xinwei Zhang et al.

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. Code available at: https://github.com/yunshengtian/BE-CBO

Michael Sun, Weize Yuan, Gang Liu et al.

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic inference. We propose Foundation Molecular Grammar (FMG), which leverages multi-modal foundation models (MMFMs) to induce an interpretable molecular language. By exploiting the chemical knowledge of an MMFM, FMG renders molecules as images, describes them as text, and aligns information across modalities using prompt learning. FMG can be used as a drop-in replacement for the prior grammar learning approaches in molecular generation and property prediction. We show that FMG not only excels in synthesizability, diversity, and data efficiency but also offers built-in chemical interpretability for automated molecular discovery workflows. Code is available at https://github.com/shiningsunnyday/induction.

Beichen Li, Rundi Wu, Armando Solar-Lezama et al.

Procedural materials, represented as functional node graphs, are ubiquitous in computer graphics for photorealistic material appearance design. They allow users to perform intuitive and precise editing to achieve desired visual appearances. However, creating a procedural material given an input image requires professional knowledge and significant effort. In this work, we leverage the ability to convert procedural materials into standard Python programs and fine-tune a large pre-trained vision-language model (VLM) to generate such programs from input images. To enable effective fine-tuning, we also contribute an open-source procedural material dataset and propose to perform program-level augmentation by prompting another pre-trained large language model (LLM). Through extensive evaluation, we show that our method outperforms previous methods on both synthetic and real-world examples.

Jamison Meindl, Yunsheng Tian, Tony Cui et al.

Global optimization of expensive, derivative-free black-box functions requires extreme sample efficiency. While Bayesian optimization (BO) is the current state-of-the-art, its performance hinges on surrogate and acquisition function hyper-parameters that are often hand-tuned and fail to generalize across problem landscapes. We present ZeroShotOpt, a general-purpose, pretrained model for continuous black-box optimization tasks ranging from 2D to 20D. Our approach leverages offline reinforcement learning on large-scale optimization trajectories collected from 12 BO variants. To scale pretraining, we generate millions of synthetic Gaussian process-based functions with diverse landscapes, enabling the model to learn transferable optimization policies. As a result, ZeroShotOpt achieves robust zero-shot generalization on a wide array of unseen benchmarks, matching or surpassing the sample efficiency of leading global optimizers, including BO, while also offering a reusable foundation for future extensions and improvements. Our open-source code, dataset, and model are available at: https://github.com/jamisonmeindl/zeroshotopt

Michael Sun, Orion Foo, Gang Liu et al.

Directed acyclic graphs (DAGs) are a class of graphs commonly used in practice, with examples that include electronic circuits, Bayesian networks, and neural architectures. While many effective encoders exist for DAGs, it remains challenging to decode them in a principled manner, because the nodes of a DAG can have many different topological orders. In this work, we propose a grammar-based approach to constructing a principled, compact and equivalent sequential representation of a DAG. Specifically, we view a graph as derivations over an unambiguous grammar, where the DAG corresponds to a unique sequence of production rules. Equivalently, the procedure to construct such a description can be viewed as a lossless compression of the data. Such a representation has many uses, including building a generative model for graph generation, learning a latent space for property prediction, and leveraging the sequence representational continuity for Bayesian Optimization over structured data. Code is available at https://github.com/shiningsunnyday/induction.

Haixu Wu, Minghao Guo, Yuezhou Ma et al.

Attention with bias, which extends standard attention by introducing prior knowledge as an additive bias matrix to the query-key scores, has been widely deployed in vision, language, protein-folding and other advanced scientific models, underscoring its status as a key evolution of this foundational module. However, introducing bias terms creates a severe efficiency bottleneck in attention computation. It disrupts the tightly fused memory-compute pipeline that underlies the speed of accelerators like FlashAttention, thereby stripping away most of their performance gains and leaving biased attention computationally expensive. Surprisingly, despite its common usage, targeted efficiency optimization for attention with bias remains absent, which seriously hinders its application in complex tasks. Diving into the computation of FlashAttention, we prove that its optimal efficiency is determined by the rank of the attention weight matrix. Inspired by this theoretical result, this paper presents FlashBias based on the low-rank compressed sensing theory, which can provide fast-exact computation for many widely used attention biases and a fast-accurate approximation for biases in general formalizations. FlashBias can fully take advantage of the extremely optimized matrix multiplication operation in modern GPUs, achieving 1.5$\times$ speedup for Pairformer in AlphaFold 3, and over 2$\times$ speedup for attention with bias in vision and language models without loss of accuracy. Code is available at this repository: https://github.com/thuml/FlashBias.

Yunsheng Tian, Mina Konaković Luković, Timothy Erps et al.

We present AutoOED, an Optimal Experiment Design platform powered with automated machine learning to accelerate the discovery of optimal solutions. The platform solves multi-objective optimization problems in time- and data-efficient manner by automatically guiding the design of experiments to be evaluated. To automate the optimization process, we implement several multi-objective Bayesian optimization algorithms with state-of-the-art performance. AutoOED is open-source and written in Python. The codebase is modular, facilitating extensions and tailoring the code, serving as a testbed for machine learning researchers to easily develop and evaluate their own multi-objective Bayesian optimization algorithms. An intuitive graphical user interface (GUI) is provided to visualize and guide the experiments for users with little or no experience with coding, machine learning, or optimization. Furthermore, a distributed system is integrated to enable parallelized experimental evaluations by independent workers in remote locations. The platform is available at https://autooed.org.

Adrià Recasens, Petr Kellnhofer, Simon Stent et al.

We introduce a saliency-based distortion layer for convolutional neural networks that helps to improve the spatial sampling of input data for a given task. Our differentiable layer can be added as a preprocessing block to existing task networks and trained altogether in an end-to-end fashion. The effect of the layer is to efficiently estimate how to sample from the original data in order to boost task performance. For example, for an image classification task in which the original data might range in size up to several megapixels, but where the desired input images to the task network are much smaller, our layer learns how best to sample from the underlying high resolution data in a manner which preserves task-relevant information better than uniform downsampling. This has the effect of creating distorted, caricature-like intermediate images, in which idiosyncratic elements of the image that improve task performance are zoomed and exaggerated. Unlike alternative approaches such as spatial transformer networks, our proposed layer is inspired by image saliency, computed efficiently from uniformly downsampled data, and degrades gracefully to a uniform sampling strategy under uncertainty. We apply our layer to improve existing networks for the tasks of human gaze estimation and fine-grained object classification. Code for our method is available in: http://github.com/recasens/Saliency-Sampler

Pingchuan Ma, Tsun-Hsuan Wang, Minghao Guo et al.

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

Wenqiang Chen, Jiaxuan Cheng, Leyao Wang et al.

Visual Question-Answering, a technology that generates textual responses from an image and natural language question, has progressed significantly. Notably, it can aid in tracking and inquiring about daily activities, crucial in healthcare monitoring, especially for elderly patients or those with memory disabilities. However, video poses privacy concerns and has a limited field of view. This paper presents Sensor2Text, a model proficient in tracking daily activities and engaging in conversations using wearable sensors. The approach outlined here tackles several challenges, including low information density in wearable sensor data, insufficiency of single wearable sensors in human activities recognition, and model's limited capacity for Question-Answering and interactive conversations. To resolve these obstacles, transfer learning and student-teacher networks are utilized to leverage knowledge from visual-language models. Additionally, an encoder-decoder neural network model is devised to jointly process language and sensor data for conversational purposes. Furthermore, Large Language Models are also utilized to enable interactive capabilities. The model showcases the ability to identify human activities and engage in Q\&A dialogues using various wearable sensor modalities. It performs comparably to or better than existing visual-language models in both captioning and conversational tasks. To our knowledge, this represents the first model capable of conversing about wearable sensor data, offering an innovative approach to daily activity tracking that addresses privacy and field-of-view limitations associated with current vision-based solutions.

Michael Sun, Minghao Guo, Weize Yuan et al.

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.

Yifei Li, Yuchen Sun, Pingchuan Ma et al. · mit

We present a novel framework to explore neural control and design of complex fluidic systems with dynamic solid boundaries. Our system features a fast differentiable Navier-Stokes solver with solid-fluid interface handling, a low-dimensional differentiable parametric geometry representation, a control-shape co-design algorithm, and gym-like simulation environments to facilitate various fluidic control design applications. Additionally, we present a benchmark of design, control, and learning tasks on high-fidelity, high-resolution dynamic fluid environments that pose challenges for existing differentiable fluid simulators. These tasks include designing the control of artificial hearts, identifying robotic end-effector shapes, and controlling a fluid gate. By seamlessly incorporating our differentiable fluid simulator into a learning framework, we demonstrate successful design, control, and learning results that surpass gradient-free solutions in these benchmark tasks.

Yicheng Zhan, Liang Shi, Wojciech Matusik et al.

Emerging learned holography approaches have enabled faster and high-quality hologram synthesis, setting a new milestone toward practical holographic displays. However, these learned models require training a dedicated model for each set of display-scene parameters. To address this shortcoming, our work introduces a highly configurable learned model structure, synthesizing 3D holograms interactively while supporting diverse display-scene parameters. Our family of models relying on this structure can be conditioned continuously for varying novel scene parameters, including input images, propagation distances, volume depths, peak brightnesses, and novel display parameters of pixel pitches and wavelengths. Uniquely, our findings unearth a correlation between depth estimation and hologram synthesis tasks in the learning domain, leading to a learned model that unlocks accurate 3D hologram generation from 2D images across varied display-scene parameters. We validate our models by synthesizing high-quality 3D holograms in simulations and also verify our findings with two different holographic display prototypes. Moreover, our family of models can synthesize holograms with a 2x speed-up compared to the state-of-the-art learned holography approaches in the literature.

Zhiyong He, Dewen Guo, Minghao Guo et al.

Simulating large-scale articulated assemblies poses a significant challenge due to the numerical stiffness and geometric complexity of jointed structures. Conventional rigid body solvers struggle with the high nonlinearity induced by rotation parameterization. This difficulty becomes more pronounced for multiple two-way-coupled bodies. This paper introduces a novel framework that leverages the linear kinematic mapping of Affine Body Dynamics (ABD). As ABD targets near-rigid objects, the constitutive variations of different materials become negligible, which justifies a co-rotational approach to isolate geometric nonlinearities of the system. This insight enables the use of constant system matrices that can be pre-factorized throughout the simulation, even with fully implicit integration schemes. To manage the high DOF counts of large-scale systems, we map primal body coordinates onto a compact dual space defined by minimal joint degrees of freedom. By solving the resulting KKT systems, our method ensures exact constraint enforcement and physically accurate motion propagation. We provide a suite of specialized solvers tailored for diverse joint topologies, including chains, trees, closed loops, and irregular networks. Experimental results show that our approach achieves interactive rates for systems with hundreds of thousands of bodies on a single CPU core, while maintaining excellent stability at large time steps.

Pramod Rao, Abhimitra Meka, Xilong Zhou et al.

Rendering novel, relit views of a human head, given a monocular portrait image as input, is an inherently underconstrained problem. The traditional graphics solution is to explicitly decompose the input image into geometry, material and lighting via differentiable rendering; but this is constrained by the multiple assumptions and approximations of the underlying models and parameterizations of these scene components. We propose 3DPR, an image-based relighting model that leverages generative priors learnt from multi-view One-Light-at-A-Time (OLAT) images captured in a light stage. We introduce a new diverse and large-scale multi-view 4K OLAT dataset of 139 subjects to learn a high-quality prior over the distribution of high-frequency face reflectance. We leverage the latent space of a pre-trained generative head model that provides a rich prior over face geometry learnt from in-the-wild image datasets. The input portrait is first embedded in the latent manifold of such a model through an encoder-based inversion process. Then a novel triplane-based reflectance network trained on our lightstage data is used to synthesize high-fidelity OLAT images to enable image-based relighting. Our reflectance network operates in the latent space of the generative head model, crucially enabling a relatively small number of lightstage images to train the reflectance model. Combining the generated OLATs according to a given HDRI environment maps yields physically accurate environmental relighting results. Through quantitative and qualitative evaluations, we demonstrate that 3DPR outperforms previous methods, particularly in preserving identity and in capturing lighting effects such as specularities, self-shadows, and subsurface scattering. Project Page: https://vcai.mpi-inf.mpg.de/projects/3dpr/

Siyuan Chen, Minghao Guo, Caoliwen Wang et al.

Biomolecular interaction modeling has been substantially advanced by foundation models, yet they often produce all-atom structures that violate basic steric feasibility. We address this limitation by enforcing physical validity as a strict constraint during both training and inference with a uniffed module. At its core is a differentiable projection that maps the provisional atom coordinates from the diffusion model to the nearest physically valid conffguration. This projection is achieved using a Gauss-Seidel scheme, which exploits the locality and sparsity of the constraints to ensure stable and fast convergence at scale. By implicit differentiation to obtain gradients, our module integrates seamlessly into existing frameworks for end-to-end ffnetuning. With our Gauss-Seidel projection module in place, two denoising steps are sufffcient to produce biomolecular complexes that are both physically valid and structurally accurate. Across six benchmarks, our 2-step model achieves the same structural accuracy as state-of-the-art 200-step diffusion baselines, delivering approximately 10 times faster wall-clock speed while guaranteeing physical validity.

Alston Lo, Connor W. Coley, Wojciech Matusik

Inspired by the effectiveness of genetic algorithms and the importance of synthesizability in molecular design, we present SynGA, a simple genetic algorithm that operates directly over synthesis routes. Our method features custom crossover and mutation operators that explicitly constrain it to synthesizable molecular space. By modifying the fitness function, we demonstrate the effectiveness of SynGA on a variety of design tasks, including synthesizable analog search and sample-efficient property optimization, for both 2D and 3D objectives. Furthermore, by coupling SynGA with a machine learning-based filter that focuses the building block set, we boost SynGA to state-of-the-art performance. For property optimization, this manifests as a model-based variant SynGBO, which employs SynGA and block filtering in the inner loop of Bayesian optimization. Since SynGA is lightweight and enforces synthesizability by construction, our hope is that SynGA can not only serve as a strong standalone baseline but also as a versatile module that can be incorporated into larger synthesis-aware workflows in the future.

Pingchuan Ma, Benjamin Tod Jones, Tsun-Hsuan Wang et al.

This position paper argues that machine learning for scientific discovery should shift from inductive pattern recognition to axiom-based reasoning. We propose a game design framework in which scientific inquiry is recast as a rule-evolving system: agents operate within environments governed by axioms and modify them to explain outlier observations. Unlike conventional ML approaches that operate within fixed assumptions, our method enables the discovery of new theoretical structures through systematic rule adaptation. We demonstrate the feasibility of this approach through preliminary experiments in logic-based games, showing that agents can evolve axioms that solve previously unsolvable problems. This framework offers a foundation for building machine learning systems capable of creative, interpretable, and theory-driven discovery.

Kevin Tirta Wijaya, Minghao Guo, Michael Sun et al.

Molecular deep learning models have achieved remarkable success in property prediction, but they often require large amounts of labeled data. The challenge is that, in real-world applications, labels are extremely scarce, as obtaining them through laboratory experimentation is both expensive and time-consuming. In this work, we introduce MoleVers, a versatile pretrained molecular model designed for various types of molecular property prediction in the wild, i.e., where experimentally-validated labels are scarce. MoleVers employs a two-stage pretraining strategy. In the first stage, it learns molecular representations from unlabeled data through masked atom prediction and extreme denoising, a novel task enabled by our newly introduced branching encoder architecture and dynamic noise scale sampling. In the second stage, the model refines these representations through predictions of auxiliary properties derived from computational methods, such as the density functional theory or large language models. Evaluation on 22 small, experimentally-validated datasets demonstrates that MoleVers achieves state-of-the-art performance, highlighting the effectiveness of its two-stage framework in producing generalizable molecular representations for diverse downstream properties.

Megan Tjandrasuwita, Jie Xu, Armando Solar-Lezama et al.

Robots are often built from standardized assemblies, (e.g. arms, legs, or fingers), but each robot must be trained from scratch to control all the actuators of all the parts together. In this paper we demonstrate a new approach that takes a single robot and its controller as input and produces a set of modular controllers for each of these assemblies such that when a new robot is built from the same parts, its control can be quickly learned by reusing the modular controllers. We achieve this with a framework called MeMo which learns (Me)aningful, (Mo)dular controllers. Specifically, we propose a novel modularity objective to learn an appropriate division of labor among the modules. We demonstrate that this objective can be optimized simultaneously with standard behavior cloning loss via noise injection. We benchmark our framework in locomotion and grasping environments on simple to complex robot morphology transfer. We also show that the modules help in task transfer. On both structure and task transfer, MeMo achieves improved training efficiency to graph neural network and Transformer baselines.

Elvis Nava, John Z. Zhang, Mike Y. Michelis et al.

Aquatic locomotion is a classic fluid-structure interaction (FSI) problem of interest to biologists and engineers. Solving the fully coupled FSI equations for incompressible Navier-Stokes and finite elasticity is computationally expensive. Optimizing robotic swimmer design within such a system generally involves cumbersome, gradient-free procedures on top of the already costly simulation. To address this challenge we present a novel, fully differentiable hybrid approach to FSI that combines a 2D direct numerical simulation for the deformable solid structure of the swimmer and a physics-constrained neural network surrogate to capture hydrodynamic effects of the fluid. For the deformable solid simulation of the swimmer's body, we use state-of-the-art techniques from the field of computer graphics to speed up the finite-element method (FEM). For the fluid simulation, we use a U-Net architecture trained with a physics-based loss function to predict the flow field at each time step. The pressure and velocity field outputs from the neural network are sampled around the boundary of our swimmer using an immersed boundary method (IBM) to compute its swimming motion accurately and efficiently. We demonstrate the computational efficiency and differentiability of our hybrid simulator on a 2D carangiform swimmer. Due to differentiability, the simulator can be used for computational design of controls for soft bodies immersed in fluids via direct gradient-based optimization.

Jagdeep Singh Bhatia, Holly Jackson, Yunsheng Tian et al.

Both the design and control of a robot play equally important roles in its task performance. However, while optimal control is well studied in the machine learning and robotics community, less attention is placed on finding the optimal robot design. This is mainly because co-optimizing design and control in robotics is characterized as a challenging problem, and more importantly, a comprehensive evaluation benchmark for co-optimization does not exist. In this paper, we propose Evolution Gym, the first large-scale benchmark for co-optimizing the design and control of soft robots. In our benchmark, each robot is composed of different types of voxels (e.g., soft, rigid, actuators), resulting in a modular and expressive robot design space. Our benchmark environments span a wide range of tasks, including locomotion on various types of terrains and manipulation. Furthermore, we develop several robot co-evolution algorithms by combining state-of-the-art design optimization methods and deep reinforcement learning techniques. Evaluating the algorithms on our benchmark platform, we observe robots exhibiting increasingly complex behaviors as evolution progresses, with the best evolved designs solving many of our proposed tasks. Additionally, even though robot designs are evolved autonomously from scratch without prior knowledge, they often grow to resemble existing natural creatures while outperforming hand-designed robots. Nevertheless, all tested algorithms fail to find robots that succeed in our hardest environments. This suggests that more advanced algorithms are required to explore the high-dimensional design space and evolve increasingly intelligent robots -- an area of research in which we hope Evolution Gym will accelerate progress. Our website with code, environments, documentation, and tutorials is available at http://evogym.csail.mit.edu.

Karl D. D. Willis, Pradeep Kumar Jayaraman, Hang Chu et al.

Physical products are often complex assemblies combining a multitude of 3D parts modeled in computer-aided design (CAD) software. CAD designers build up these assemblies by aligning individual parts to one another using constraints called joints. In this paper we introduce JoinABLe, a learning-based method that assembles parts together to form joints. JoinABLe uses the weak supervision available in standard parametric CAD files without the help of object class labels or human guidance. Our results show that by making network predictions over a graph representation of solid models we can outperform multiple baseline methods with an accuracy (79.53%) that approaches human performance (80%). Finally, to support future research we release the Fusion 360 Gallery assembly dataset, containing assemblies with rich information on joints, contact surfaces, holes, and the underlying assembly graph structure.

Aldair E. Gongora, Siddharth Mysore, Beichen Li et al.

Advancements in additive manufacturing have enabled design and fabrication of materials and structures not previously realizable. In particular, the design space of composite materials and structures has vastly expanded, and the resulting size and complexity has challenged traditional design methodologies, such as brute force exploration and one factor at a time (OFAT) exploration, to find optimum or tailored designs. To address this challenge, supervised machine learning approaches have emerged to model the design space using curated training data; however, the selection of the training data is often determined by the user. In this work, we develop and utilize a Reinforcement learning (RL)-based framework for the design of composite structures which avoids the need for user-selected training data. For a 5 $\times$ 5 composite design space comprised of soft and compliant blocks of constituent material, we find that using this approach, the model can be trained using 2.78% of the total design space consists of $2^{25}$ design possibilities. Additionally, the developed RL-based framework is capable of finding designs at a success rate exceeding 90%. The success of this approach motivates future learning frameworks to utilize RL for the design of composites and other material systems.