4 papers
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision
Yunrui Li, Hao Xu, Pengyu Hong
Two-dimensional (2D) Nuclear Magnetic Resonance (NMR) spectroscopy, particularly Heteronuclear Single Quantum Coherence (HSQC) spectroscopy, plays a critical role in elucidating mo…
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning
Yifei Wang, Yunrui Li, Lin Liu +2
The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective…
TransPeakNet: Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning
Yunrui Li, Hao Xu, Ambrish Kumar +4
Nuclear Magnetic Resonance (NMR) spectroscopy is essential for revealing molecular structure, electronic environment, and dynamics. Accurate NMR shift prediction allows researchers…
Deep-learning Optical Flow Outperforms PIV in Obtaining Velocity Fields from Active Nematics
Phu N. Tran, Sattvic Ray, Linnea Lemma +6
Deep learning-based optical flow (DLOF) extracts features in adjacent video frames with deep convolutional neural networks. It uses those features to estimate the inter-frame motio…