Graph databases (GDBs) enable processing and analysis of unstructured, complex, rich, and usually vast graph datasets. Despite the large significance of GDBs in both academia and industry, little effort has been made into integrating them with the predictive power of graph neural networks (GNNs). In this work, we show how to seamlessly combine nearly any GNN model with the computational capabilities of GDBs. For this, we observe that the majority of these systems are based on, or support, a graph data model called the Labeled Property Graph (LPG), where vertices and edges can have arbitrarily complex sets of labels and properties. We then develop LPG2vec, an encoder that transforms an arbitrary LPG dataset into a representation that can be directly used with a broad class of GNNs, including convolutional, attentional, message-passing, and even higher-order or spectral models. In our evaluation, we show that the rich information represented as LPG labels and properties is properly preserved by LPG2vec, and it increases the accuracy of predictions regardless of the targeted learning task or the used GNN model, by up to 34% compared to graphs with no LPG labels/properties. In general, LPG2vec enables combining predictive power of the most powerful GNNs with the full scope of information encoded in the LPG model, paving the way for neural graph databases, a class of systems where the vast complexity of maintained data will benefit from modern and future graph machine learning methods.

We consider representation learning of 3D molecular graphs in which each atom is associated with a spatial position in 3D. This is an under-explored area of research, and a principled message passing framework is currently lacking. In this work, we conduct analyses in the spherical coordinate system (SCS) for the complete identification of 3D graph structures. Based on such observations, we propose the spherical message passing (SMP) as a novel and powerful scheme for 3D molecular learning. SMP dramatically reduces training complexity, enabling it to perform efficiently on large-scale molecules. In addition, SMP is capable of distinguishing almost all molecular structures, and the uncovered cases may not exist in practice. Based on meaningful physically-based representations of 3D information, we further propose the SphereNet for 3D molecular learning. Experimental results demonstrate that the use of meaningful 3D information in SphereNet leads to significant performance improvements in prediction tasks. Our results also demonstrate the advantages of SphereNet in terms of capability, efficiency, and scalability. Our code is publicly available as part of the DIG library (https://github.com/divelab/DIG).

The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures. Particularly notable among these are the Atomic Cluster Expansion (ACE), which unified many of the earlier ideas around atom density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message passing neural network with equivariant features that showed state of the art accuracy. In this work, we construct a mathematical framework that unifies these models: ACE is generalised so that it can be recast as one layer of a multi-layer architecture. From another point of view, the linearised version of NequIP is understood as a particular sparsification of a much larger polynomial model. Our framework also provides a practical tool for systematically probing different choices in the unified design space. We demonstrate this by an ablation study of NequIP via a set of experiments looking at in- and out-of-domain accuracy and smooth extrapolation very far from the training data, and shed some light on which design choices are critical for achieving high accuracy. Finally, we present BOTNet (Body-Ordered-Tensor-Network), a much-simplified version of NequIP, which has an interpretable architecture and maintains accuracy on benchmark datasets.

Machine learning has become a promising approach for molecular modeling. Positional quantities, such as interatomic distances and bond angles, play a crucial role in molecule physics. The existing works rely on careful manual design of their representation. To model the complex nonlinearity in predicting molecular properties in an more end-to-end approach, we propose to encode the positional quantities with a learnable embedding that is continuous and differentiable. A regularization technique is employed to encourage embedding smoothness along the physical dimension. We experiment with a variety of molecular property and force field prediction tasks. Improved performance is observed for three different model architectures after plugging in the proposed positional encoding method. In addition, the learned positional encoding allows easier physics-based interpretation. We observe that tasks of similar physics have the similar learned positional encoding.

The automatic extraction of materials and related properties from the scientific literature is gaining attention in data-driven materials science (Materials Informatics). In this paper, we discuss Grobid-superconductors, our solution for automatically extracting superconductor material names and respective properties from text. Built as a Grobid module, it combines machine learning and heuristic approaches in a multi-step architecture that supports input data as raw text or PDF documents. Using Grobid-superconductors, we built SuperCon2, a database of 40324 materials and properties records from 37700 papers. The material (or sample) information is represented by name, chemical formula, and material class, and is characterized by shape, doping, substitution variables for components, and substrate as adjoined information. The properties include the Tc superconducting critical temperature and, when available, applied pressure with the Tc measurement method.

Despite their recent success, machine learning (ML) models such as graph neural networks (GNNs), suffer from drawbacks such as the need for large training datasets and poor performance for unseen cases. In this work, we use transfer learning (TL) approaches to circumvent the need for retraining with large datasets. We apply TL to an existing ML framework, trained to predict multiple crack propagation and stress evolution in brittle materials under Mode-I loading. The new framework, ACCelerated Universal fRAcTure Emulator (ACCURATE), is generalized to a variety of crack problems by using a sequence of TL update steps including (i) arbitrary crack lengths, (ii) arbitrary crack orientations, (iii) square domains, (iv) horizontal domains, and (v) shear loadings. We show that using small training datasets of 20 simulations for each TL update step, ACCURATE achieved high prediction accuracy in Mode-I and Mode-II stress intensity factors, and crack paths for these problems. %case studies (i) - (iv). We demonstrate ACCURATE's ability to predict crack growth and stress evolution with high accuracy for unseen cases involving the combination of new boundary dimensions with arbitrary crack lengths and crack orientations in both tensile and shear loading. We also demonstrate significantly accelerated simulation times of up to 2 orders of magnitude faster (200x) compared to an XFEM-based fracture model. The ACCURATE framework provides a universal computational fracture mechanics model that can be easily modified or extended in future work.

Modern software systems are able to record vast amounts of user actions, stored for later analysis. One of the main types of such user interaction data is click data: the digital trace of the actions of a user through the graphical elements of an application, website or software. While readily available, click data is often missing a case notion: an attribute linking events from user interactions to a specific process instance in the software. In this paper, we propose a neural network-based technique to determine a case notion for click data, thus enabling process mining and other process analysis techniques on user interaction data. We describe our method, show its scalability to datasets of large dimensions, and we validate its efficacy through a user study based on the segmented event log resulting from interaction data of a mobility sharing company. Interviews with domain experts in the company demonstrate that the case notion obtained by our method can lead to actionable process insights.

Computing is a critical driving force in the development of human civilization. In recent years, we have witnessed the emergence of intelligent computing, a new computing paradigm that is reshaping traditional computing and promoting digital revolution in the era of big data, artificial intelligence and internet-of-things with new computing theories, architectures, methods, systems, and applications. Intelligent computing has greatly broadened the scope of computing, extending it from traditional computing on data to increasingly diverse computing paradigms such as perceptual intelligence, cognitive intelligence, autonomous intelligence, and human-computer fusion intelligence. Intelligence and computing have undergone paths of different evolution and development for a long time but have become increasingly intertwined in recent years: intelligent computing is not only intelligence-oriented but also intelligence-driven. Such cross-fertilization has prompted the emergence and rapid advancement of intelligent computing. Intelligent computing is still in its infancy and an abundance of innovations in the theories, systems, and applications of intelligent computing are expected to occur soon. We present the first comprehensive survey of literature on intelligent computing, covering its theory fundamentals, the technological fusion of intelligence and computing, important applications, challenges, and future perspectives. We believe that this survey is highly timely and will provide a comprehensive reference and cast valuable insights into intelligent computing for academic and industrial researchers and practitioners.

Living systems can use a single periphery to perform a variety of tasks and adapt to a dynamic environment. This multifunctionality is achieved through the use of neural circuitry that adaptively controls the reconfigurable musculature. Current robotic systems struggle to flexibly adapt to unstructured environments. Through mimicry of the neuromechanical coupling seen in living organisms, robotic systems could potentially achieve greater autonomy. The tractable neuromechanics of the sea slug $\textit{Aplysia californica's}$ feeding apparatus, or buccal mass, make it an ideal candidate for applying neuromechanical principles to the control of a soft robot. In this work, a robotic grasper was designed to mimic specific morphology of the $\textit{Aplysia}$ feeding apparatus. These include the use of soft actuators akin to biological muscle, a deformable grasping surface, and a similar muscular architecture. A previously developed Boolean neural controller was then adapted for the control of this soft robotic system. The robot was capable of qualitatively replicating swallowing behavior by cyclically ingesting a plastic tube. The robot's normalized translational and rotational kinematics of the odontophore followed profiles observed $\textit{in vivo}$ despite morphological differences. This brings $\textit{Aplysia}$-inspired control $\textit{in roboto}$ one step closer to multifunctional neural control schema $\textit{in vivo}$ and $\textit{in silico}$. Future additions may improve SLUGBOT's viability as a neuromechanical research platform.

The stiffness modulation mechanism for soft robotics has gained considerable attention to improve deformability, controllability, and stability. However, for the existing stiffness soft actuator, high lateral stiffness and a wide range of bending stiffness are hard to be provided at the same time. This paper presents a bioinspired bidirectional stiffening soft actuator (BISA) combining the air-tendon hybrid actuation (ATA) and a bone-like structure (BLS). The ATA is the main actuation of the BISA, and the bending stiffness can be modulated with a maximum stiffness of about 0.7 N/mm and a maximum magnification of 3 times when the bending angle is 45 deg. Inspired by the morphological structure of the phalanx, the lateral stiffness can be modulated by changing the pulling force of the BLS. The lateral stiffness can be modulated by changing the pulling force to it. The actuator with BLSs can improve the lateral stiffness about 3.9 times compared to the one without BLSs. The maximum lateral stiffness can reach 0.46 N/mm. And the lateral stiffness can be modulated decoupling about 1.3 times (e.g., from 0.35 N/mm to 0.46 when the bending angle is 45 deg). The test results show the influence of the rigid structures on bending is small with about 1.5 mm maximum position errors of the distal point of actuator bending in different pulling forces. The advantages brought by the proposed method enable a soft four-finger gripper to operate in three modes: normal grasping, inverse grasping, and horizontal lifting. The performance of this gripper is further characterized and versatile grasping on various objects is conducted, proving the robust performance and potential application of the proposed design method.