Goto

Collaborating Authors

 Liu, Yanjun


Materials Expert-Artificial Intelligence for Materials Discovery

arXiv.org Artificial Intelligence

The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent material properties from vast data space. However, common reliance on high-throughput ab initio data necessarily inherits limitations of such data: mismatch with experiments. On the other hand, experimental decisions are often guided by an expert's intuition honed from experiences that are rarely articulated. We propose using machine learning to "bottle" such operational intuition into quantifiable descriptors using expertly curated measurement-based data. We introduce "Materials Expert-Artificial Intelligence" (ME-AI) to encapsulate and articulate this human intuition. As a first step towards such a program, we focus on the topological semimetal (TSM) among square-net materials as the property inspired by the expert-identified descriptor based on structural information: the tolerance factor. We start by curating a dataset encompassing 12 primary features of 879 square-net materials, using experimental data whenever possible. We then use Dirichlet-based Gaussian process regression using a specialized kernel to reveal composite descriptors for square-net topological semimetals. The ME-AI learned descriptors independently reproduce expert intuition and expand upon it. Specifically, new descriptors point to hypervalency as a critical chemical feature predicting TSM within square-net compounds. Our success with a carefully defined problem points to the "machine bottling human insight" approach as promising for machine learning-aided material discovery.


Explicit3D: Graph Network with Spatial Inference for Single Image 3D Object Detection

arXiv.org Artificial Intelligence

Indoor 3D object detection is an essential task in single image scene understanding, impacting spatial cognition fundamentally in visual reasoning. Existing works on 3D object detection from a single image either pursue this goal through independent predictions of each object or implicitly reason over all possible objects, failing to harness relational geometric information between objects. To address this problem, we propose a dynamic sparse graph pipeline named Explicit3D based on object geometry and semantics features. Taking the efficiency into consideration, we further define a relatedness score and design a novel dynamic pruning algorithm followed by a cluster sampling method for sparse scene graph generation and updating. Furthermore, our Explicit3D introduces homogeneous matrices and defines new relative loss and corner loss to model the spatial difference between target pairs explicitly. Instead of using ground-truth labels as direct supervision, our relative and corner loss are derived from the homogeneous transformation, which renders the model to learn the geometric consistency between objects. The experimental results on the SUN RGB-D dataset demonstrate that our Explicit3D achieves better performance balance than the-state-of-the-art.