Hao Xu

Yinqiao Wang, Hao Xu, Pheng-Ann Heng et al.

Estimating 3D hand mesh from RGB images is a longstanding track, in which occlusion is one of the most challenging problems. Existing attempts towards this task often fail when the occlusion dominates the image space. In this paper, we propose SiMA-Hand, aiming to boost the mesh reconstruction performance by Single-to-Multi-view Adaptation. First, we design a multi-view hand reconstructor to fuse information across multiple views by holistically adopting feature fusion at image, joint, and vertex levels. Then, we introduce a single-view hand reconstructor equipped with SiMA. Though taking only one view as input at inference, the shape and orientation features in the single-view reconstructor can be enriched by learning non-occluded knowledge from the extra views at training, enhancing the reconstruction precision on the occluded regions. We conduct experiments on the Dex-YCB and HanCo benchmarks with challenging object- and self-caused occlusion cases, manifesting that SiMA-Hand consistently achieves superior performance over the state of the arts. Code will be released on https://github.com/JoyboyWang/SiMA-Hand Pytorch.

Hao Xu, Zhengyang Zhou, Pengyu Hong

Nuclear magnetic resonance (NMR) spectroscopy plays an essential role in deciphering molecular structure and dynamic behaviors. While AI-enhanced NMR prediction models hold promise, challenges still persist in tasks such as molecular retrieval, isomer recognition, and peak assignment. In response, this paper introduces a novel solution, Multi-Level Multimodal Alignment with Knowledge-Guided Instance-Wise Discrimination (K-M3AID), which establishes correspondences between two heterogeneous modalities: molecular graphs and NMR spectra. K-M3AID employs a dual-coordinated contrastive learning architecture with three key modules: a graph-level alignment module, a node-level alignment module, and a communication channel. Notably, K-M3AID introduces knowledge-guided instance-wise discrimination into contrastive learning within the node-level alignment module. In addition, K-M3AID demonstrates that skills acquired during node-level alignment have a positive impact on graph-level alignment, acknowledging meta-learning as an inherent property. Empirical validation underscores K-M3AID's effectiveness in multiple zero-shot tasks.

Yunrui Li, Hao Xu, Ambrish Kumar et al.

Nuclear Magnetic Resonance (NMR) spectroscopy is essential for revealing molecular structure, electronic environment, and dynamics. Accurate NMR shift prediction allows researchers to validate structures by comparing predicted and observed shifts. While Machine Learning (ML) has improved one-dimensional (1D) NMR shift prediction, predicting 2D NMR remains challenging due to limited annotated data. To address this, we introduce an unsupervised training framework for predicting cross-peaks in 2D NMR, specifically Heteronuclear Single Quantum Coherence (HSQC).Our approach pretrains an ML model on an annotated 1D dataset of 1H and 13C shifts, then finetunes it in an unsupervised manner using unlabeled HSQC data, which simultaneously generates cross-peak annotations. Our model also adjusts for solvent effects. Evaluation on 479 expert-annotated HSQC spectra demonstrates our model's superiority over traditional methods (ChemDraw and Mestrenova), achieving Mean Absolute Errors (MAEs) of 2.05 ppm and 0.165 ppm for 13C shifts and 1H shifts respectively. Our algorithmic annotations show a 95.21% concordance with experts' assignments, underscoring the approach's potential for structural elucidation in fields like organic chemistry, pharmaceuticals, and natural products.