arXiv subjects

Nihang Fu

Publications and source records attributed to Nihang Fu.

22 records · Page 2Linked to original sources

arXiv2021

TCSP: a Template based crystal structure prediction algorithm and web server for materials discovery

Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space. However, currently, the computationally expensive first principle calculation based crystal structure prediction algorithms are applicable to relatively small systems and are out of reach of most materials researchers due to the requirement of high computing resources or the software cost related to ab initio code such as VASP. Several computational teams have used an element substitution approach for generating or predicting new structures, but usually in an ad hoc way. Here we develop a template based crystal structure prediction algorithm (TCSP) and its companion web server, which makes this tool to be accessible to all materials researchers. Our algorithm uses elemental/chemical similarity and oxidation states to guide the selection of template structures and then rank them based on the substitution compatibility and can return multiple predictions with ranking scores in a few minutes. Benchmark study on the ~98,290 formulas of the Materials Project database using leave-one-out evaluation shows that our algorithm can achieve high accuracy (for 13,145 target structures, TCSP predicted their structures with RMSD < 0.1) for a large portion of the formulas. We have also used TCSP to discover new materials of the Ga-B-N system showing its potential for high-throughput materials discovery. Our user-friendly web app TCSP can be accessed freely at \url{www.materialsatlas.org/crystalstructure} on our MaterialsAtlas.org web app platform.

cond-mat.mtrl-sci↗

arXiv2021

Invariant Representation Learning for Infant Pose Estimation with Small Data

Infant motion analysis is a topic with critical importance in early childhood development studies. However, while the applications of human pose estimation have become more and more broad, models trained on large-scale adult pose datasets are barely successful in estimating infant poses due to the significant differences in their body ratio and the versatility of their poses. Moreover, the privacy and security considerations hinder the availability of adequate infant pose data required for training of a robust model from scratch. To address this problem, this paper presents (1) building and publicly releasing a hybrid synthetic and real infant pose (SyRIP) dataset with small yet diverse real infant images as well as generated synthetic infant poses and (2) a multi-stage invariant representation learning strategy that could transfer the knowledge from the adjacent domains of adult poses and synthetic infant images into our fine-tuned domain-adapted infant pose (FiDIP) estimation model. In our ablation study, with identical network structure, models trained on SyRIP dataset show noticeable improvement over the ones trained on the only other public infant pose datasets. Integrated with pose estimation backbone networks with varying complexity, FiDIP performs consistently better than the fine-tuned versions of those models. One of our best infant pose estimation performers on the state-of-the-art DarkPose model shows mean average precision (mAP) of 93.6.

cs.CV↗

arXiv2021

Scalable deeper graph neural networks for high-performance materials property prediction

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good performance, the complexity of the physicochemical mechanisms makes it urgently needed to exploit representation learning from either compositions or structures for building highly effective materials machine learning models. Among these methods, the graph neural networks have shown the best performance by its capability to learn high-level features from crystal structures. However, all these models suffer from their inability to scale up the models due to the over-smoothing issue of their message-passing GNN architecture. Here we propose a novel graph attention neural network model DeeperGATGNN with differentiable group normalization and skip-connections, which allows to train very deep graph neural network models (e.g. 30 layers compared to 3-9 layers in previous works). Through systematic benchmark studies over six benchmark datasets for energy and band gap predictions, we show that our scalable DeeperGATGNN model needs little costly hyper-parameter tuning for different datasets and achieves the state-of-the-art prediction performances over five properties out of six with up to 10\% improvement. Our work shows that to deal with the high complexity of mapping the crystal materials structures to their properties, large-scale very deep graph neural networks are needed to achieve robust performances.

cond-mat.mtrl-sci↗

arXiv2020

Simultaneously-Collected Multimodal Lying Pose Dataset: Towards In-Bed Human Pose Monitoring under Adverse Vision Conditions

Computer vision (CV) has achieved great success in interpreting semantic meanings from images, yet CV algorithms can be brittle for tasks with adverse vision conditions and the ones suffering from data/label pair limitation. One of this tasks is in-bed human pose estimation, which has significant values in many healthcare applications. In-bed pose monitoring in natural settings could involve complete darkness or full occlusion. Furthermore, the lack of publicly available in-bed pose datasets hinders the use of many successful pose estimation algorithms for this task. In this paper, we introduce our Simultaneously-collected multimodal Lying Pose (SLP) dataset, which includes in-bed pose images from 109 participants captured using multiple imaging modalities including RGB, long wave infrared, depth, and pressure map. We also present a physical hyper parameter tuning strategy for ground truth pose label generation under extreme conditions such as lights off and being fully covered by a sheet/blanket. SLP design is compatible with the mainstream human pose datasets, therefore, the state-of-the-art 2D pose estimation models can be trained effectively with SLP data with promising performance as high as 95% at PCKh@0.5 on a single modality. The pose estimation performance can be further improved by including additional modalities through collaboration.

cs.CV↗