Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward approach is to model with orientation-standardized structures through structure-aligned coordinate systems, or “frames.” However, unlike molecules, determining frames for crystal structures is challenging due to their infinite and highly symmetric nature. In particular, existing methods rely on a statically fixed frame for each structure, determined solely by its structural information, regardless of the task under consideration. Here, we rethink the role of frames, *questioning whether such simplistic alignment with the structure is sufficient*, and propose the concept of *dynamic frames*. While accommodating the infinite and symmetric nature of crystals, these frames provide each atom with a dynamic view of its local environment, focusing on actively interacting atoms. We demonstrate this concept by utilizing the attention mechanism in a recent transformer-based crystal encoder, resulting in a new architecture called **CrystalFramer**. Extensive experiments show that CrystalFramer outperforms conventional frames and existing crystal encoders in various crystal property prediction tasks.

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown to be successful. However, unlike these finite atom arrangements, crystal structures are infinitely repeating, periodic arrangements of atoms, whose fully connected attention results in *infinitely connected attention*. In this work, we show that this infinitely connected attention can lead to a computationally tractable formulation, interpreted as *neural potential summation*, that performs infinite interatomic potential summations in a deeply learned feature space. We then propose a simple yet effective Transformer-based encoder architecture for crystal structures called *Crystalformer*. Compared to an existing Transformer-based model, the proposed model requires only 29.4% of the number of parameters, with minimal modifications to the original Transformer architecture. Despite the architectural simplicity, the proposed method outperforms state-of-the-art methods for various property regression tasks on the Materials Project and JARVIS-DFT datasets.

Machine learning (ML) plays a crucial role in assessing traversability for autonomous rover operations on deformable terrains but suffers from inevitable prediction errors. Especially for heterogeneous terrains where the geological features vary from place to place, erroneous traversability prediction can become more apparent, increasing the risk of unrecoverable rover's wheel slip and immobilization. In this work, we propose a new path planning algorithm that explicitly accounts for such erroneous prediction. The key idea is the probabilistic fusion of distinctive ML models for terrain type classification and slip prediction into a single distribution. This gives us a multimodal slip distribution accounting for heterogeneous terrains and further allows statistical risk assessment to be applied to derive risk-aware traversing costs for path planning. Extensive simulation experiments have demonstrated that the proposed method is able to generate more feasible paths on heterogeneous terrains compared to existing methods.

Contact-rich manipulation is challenging due to dynamically-changing physical constraints by the contact mode changes undergone during manipulation. This paper proposes a versatile local planning and control framework for contact-rich manipulation that determines the continuous control action under variable contact modes online. We model the physical characteristics of contact-rich manipulation by quasistatic dynamics and complementarity constraints. We then propose a linear complementarity quadratic program (LCQP) to efficiently determine the control action that implicitly includes the decisions on the contact modes under these constraints. In the LCQP, we relax the complementarity constraints to alleviate ill-conditioned problems that are typically caused by measure noises or model miss-matches. We conduct dynamical simulations on a 3D physical simulator and demonstrate that the proposed method can achieve various contact-rich manipulation tasks by determining the control action including the contact modes in real-time.

We present Neural A*, a novel data-driven search method for path planning problems. Despite the recent increasing attention to data-driven path planning, machine learning approaches to search-based planning are still challenging due to the discrete nature of search algorithms. In this work, we reformulate a canonical A* search algorithm to be differentiable and couple it with a convolutional encoder to form an end-to-end trainable neural network planner. Neural A* solves a path planning problem by encoding a problem instance to a guidance map and then performing the differentiable A* search with the guidance map. By learning to match the search results with ground-truth paths provided by experts, Neural A* can produce a path consistent with the ground truth accurately and efficiently. Our extensive experiments confirmed that Neural A* outperformed state-of-the-art data-driven planners in terms of the search optimality and efficiency trade-off. Furthermore, Neural A* successfully predicted realistic human trajectories by directly performing search-based planning on natural image inputs.

We present a novel convolutional neural network architecture for photometric stereo (Woodham, 1980), a problem of recovering 3D object surface normals from multiple images observed under varying illuminations. Despite its long history in computer vision, the problem still shows fundamental challenges for surfaces with unknown general reflectance properties (BRDFs). Leveraging deep neural networks to learn complicated reflectance models is promising, but studies in this direction are very limited due to difficulties in acquiring accurate ground truth for training and also in designing networks invariant to permutation of input images. In order to address these challenges, we propose a physics based unsupervised learning framework where surface normals and BRDFs are predicted by the network and fed into the rendering equation to synthesize observed images. The network weights are optimized during testing by minimizing reconstruction loss between observed and synthesized images. Thus, our learning process does not require ground truth normals or even pre-training on external images. Our method is shown to achieve the state-of-the-art performance on a challenging real-world scene benchmark.

We present an accurate stereo matching method using local expansion moves based on graph cuts. This new move-making scheme is used to efficiently infer per-pixel 3D plane labels on a pairwise Markov random field (MRF) that effectively combines recently proposed slanted patch matching and curvature regularization terms. The local expansion moves are presented as many -expansions defined for small grid regions. The local expansion moves extend traditional expansion moves by two ways: localization and spatial propagation. By localization, we use different candidate -labels according to the locations of local -expansions. By spatial propagation, we design our local -expansions to propagate currently assigned labels for nearby regions. With this localization and spatial propagation, our method can efficiently infer MRF models with a continuous label space using randomized search. Our method has several advantages over previous approaches that are based on fusion moves or belief propagation; it produces submodular moves deriving a subproblem optimality; it helps find good, smooth, piecewise linear disparity maps; it is suitable for parallelization; it can use cost-volume filtering techniques for accelerating the matching cost computations. Even using a simple pairwise MRF, our method is shown to have best performance in the Middlebury stereo benchmark V2 and V3.

Semi-Global Matching (SGM) is a widely-used efficient stereo matching technique. It works well for textured scenes, but fails on untextured slanted surfaces due to its fronto-parallel smoothness assumption. To remedy this problem, we propose a simple extension, termed SGM-P, to utilize precomputed surface orientation priors. Such priors favor different surface slants in different 2D image regions or 3D scene regions and can be derived in various ways. In this paper we evaluate plane orientation priors derived from stereo matching at a coarser resolution and show that such priors can yield significant performance gains for difficult weakly-textured scenes. We also explore surface normal priors derived from Manhattan-world assumptions, and we analyze the potential performance gains using oracle priors derived from ground-truth data. SGM-P only adds a minor computational overhead to SGM and is an attractive alternative to more complex methods employing higher-order smoothness terms.

We propose a new multi-frame method for efficiently computing scene flow (dense depth and optical flow) and camera ego-motion for a dynamic scene observed from a moving stereo camera rig. Our technique also segments out moving objects from the rigid scene. In our method, we first estimate the disparity map and the 6-DOF camera motion using stereo matching and visual odometry. We then identify regions inconsistent with the estimated camera motion and compute per-pixel optical flow only at these regions. This flow proposal is fused with the camera motion-based flow proposal using fusion moves to obtain the final optical flow and motion segmentation. This unified framework benefits all four tasks - stereo, optical flow, visual odometry and motion segmentation leading to overall higher accuracy and efficiency. Our method is currently ranked third on the KITTI 2015 scene flow benchmark. Furthermore, our CPU implementation runs in 2-3 seconds per frame which is 1-3 orders of magnitude faster than the top six methods. We also report a thorough evaluation on challenging Sintel sequences with fast camera and object motion, where our method consistently outperforms OSF [30], which is currently ranked second on the KITTI benchmark.

We propose a new technique to jointly recover cosegmentation and dense per-pixel correspondence in two images. Our method parameterizes the correspondence field using piecewise similarity transformations and recovers a mapping between the estimated common "foreground" regions in the two images allowing them to be precisely aligned. Our formulation is based on a hierarchical Markov random field model with segmentation and transformation labels. The hierarchical structure uses nested image regions to constrain inference across multiple scales. Unlike prior hierarchical methods which assume that the structure is given, our proposed iterative technique dynamically recovers the structure along with the labeling. This joint inference is performed in an energy minimization framework using iterated graph cuts. We evaluate our method on a new dataset of 400 image pairs with manually obtained ground truth, where it outperforms state-of-the-art methods designed specifically for either cosegmentation or correspondence estimation.

We propose an efficient and general purpose energy optimization method for binary variable energies used in various low-level vision tasks. Our method can be used for broad classes of higher-order and pairwise non-submodular functions. We first revisit a submodular-supermodular procedure (SSP) [19], which is previously studied for higher-order energy optimization. We then present our method as generalization of SSP, which is further shown to generalize several state-of-the-art techniques for higher-order and pairwise non-submodular functions [2, 9, 25]. In the experiments, we apply our method to image segmentation, deconvolution, and binarization, and show improvements over state-of-the-art methods.

We present an accurate and efficient stereo matching method using locally shared labels, a new labeling scheme that enables spatial propagation in MRF inference using graph cuts. They give each pixel and region a set of candidate disparity labels, which are randomly initialized, spatially propagated, and refined for continuous disparity estimation. We cast the selection and propagation of locally-defined disparity labels as fusion-based energy minimization. The joint use of graph cuts and locally shared labels has advantages over previous approaches based on fusion moves or belief propagation, it produces submodular moves deriving a subproblem optimality, enables powerful randomized search, helps to find good smooth, locally planar disparity maps, which are reasonable for natural scenes, allows parallel computation of both unary and pairwise costs. Our method is evaluated using the Middlebury stereo benchmark and achieves first place in sub-pixel accuracy.

We propose an image segmentation method that divides an image into foreground and background regions when the approximate color distributions for these regions are given.Our approach was inspired by global consistency measures that directly evaluate the similarity between a given distribution and the distribution of the resulting segmentation, which were recently proposed in order to overcome the limitations of traditional pixelwise (local) consistency measures.The main feature of our proposal is that it uses two (foreground and background) input distributions, which increases the robustness compared to previous studies.To achieve this, we formulated a new mathematical model that describes the consistencies between the two input distributions and the segmentation, in which weighting parameters for the two distribution matching terms are set to be approximately proportional to the size of the foreground and background areas.We call this dual distribution matching (DDM).We also derived an optimization method that uses graph cuts.Experimental results that show the effectiveness of our method and comparisons between local and global consistency measures are presented.