Tatsunori Taniai

Masafumi Endo, Tatsunori Taniai, Ryo Yonetani et al.

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.

Naoya Chiba, Yuta Suzuki, Tatsunori Taniai et al.

Representing crystal structures of materials to facilitate determining them via neural networks is crucial for enabling machine-learning applications involving crystal structure estimation. Among these applications, the inverse design of materials can contribute to explore materials with desired properties without relying on luck or serendipity. We propose neural structure fields (NeSF) as an accurate and practical approach for representing crystal structures using neural networks. Inspired by the concepts of vector fields in physics and implicit neural representations in computer vision, the proposed NeSF considers a crystal structure as a continuous field rather than as a discrete set of atoms. Unlike existing grid-based discretized spatial representations, the NeSF overcomes the tradeoff between spatial resolution and computational complexity and can represent any crystal structure. We propose an autoencoder of crystal structures that can recover various crystal structures, such as those of perovskite structure materials and cuprate superconductors. Extensive quantitative results demonstrate the superior performance of the NeSF compared with the existing grid-based approach.

Tatsunori Taniai, Ryo Igarashi, Yuta Suzuki et al.

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.

Florian Lalande, Yoshitomo Matsubara, Naoya Chiba et al.

Symbolic Regression (SR) searches for mathematical expressions which best describe numerical datasets. This allows to circumvent interpretation issues inherent to artificial neural networks, but SR algorithms are often computationally expensive. This work proposes a new Transformer model aiming at Symbolic Regression particularly focused on its application for Scientific Discovery. We propose three encoder architectures with increasing flexibility but at the cost of column-permutation equivariance violation. Training results indicate that the most flexible architecture is required to prevent from overfitting. Once trained, we apply our best model to the SRSD datasets (Symbolic Regression for Scientific Discovery datasets) which yields state-of-the-art results using the normalized tree-based edit distance, at no extra computational cost.

Yusei Ito, Tatsunori Taniai, Ryo Igarashi et al.

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.

Yuta Suzuki, Tatsunori Taniai, Ryo Igarashi et al.

Understanding structure-property relationships is an essential yet challenging aspect of materials discovery and development. To facilitate this process, recent studies in materials informatics have sought latent embedding spaces of crystal structures to capture their similarities based on properties and functionalities. However, abstract feature-based embedding spaces are human-unfriendly and prevent intuitive and efficient exploration of the vast materials space. Here we introduce Contrastive Language--Structure Pre-training (CLaSP), a learning paradigm for constructing crossmodal embedding spaces between crystal structures and texts. CLaSP aims to achieve material embeddings that 1) capture property- and functionality-related similarities between crystal structures and 2) allow intuitive retrieval of materials via user-provided description texts as queries. To compensate for the lack of sufficient datasets linking crystal structures with textual descriptions, CLaSP leverages a dataset of over 400,000 published crystal structures and corresponding publication records, including paper titles and abstracts, for training. We demonstrate the effectiveness of CLaSP through text-based crystal structure screening and embedding space visualization.

Ryo Yonetani, Tatsunori Taniai, Mohammadamin Barekatain et al.

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. Project page: https://omron-sinicx.github.io/neural-astar/

Tatsunori Taniai, Takanori Maehara

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.

Daniel Scharstein, Tatsunori Taniai, Sudipta N. Sinha

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.

Tatsunori Taniai, Sudipta N. Sinha, Yoichi Sato

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 [Menze and Geiger, 2015], which is currently ranked second on the KITTI benchmark.

Tatsunori Taniai, Yasuyuki Matsushita, Yoichi Sato et al.

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 alpha-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 alpha-labels according to the locations of local alpha-expansions. By spatial propagation, we design our local alpha-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.