2 citations · 5 across the 7 of their papers we have counts for
7 papers
Towards Reasonable Molecular Structure Elucidation from Infrared Spectroscopy with Chemical Feedback
Yusen Tan, Hongyu Zhan, Hai-tao Yu +3
Infrared (IR) spectra provide characteristic signals of molecular structure, which are often interpreted by experts via functional-group identification or library matching, making…
SpecCal: Ambiguity-Aware Candidate Calibration for Infrared Spectrum-Based Molecular Structure Reconstruction
Yixuan Chen, Bo Liu, Yusen Tan +3
Inferring molecular structures from infrared (IR) spectra is a fundamental yet challenging problem. A key difficulty is that an IR spectrum provides limited structural information:…
Refold: Refining Protein Inverse Folding with Efficient Structural Matching and Fusion
Yiran Zhu, Changxi Chi, Hongxin Xiang +3
Protein inverse folding aims to design an amino acid sequence that will fold into a given backbone structure, serving as a central task in protein design. Two main paradigms have b…
EDBench: Large-Scale Electron Density Data for Molecular Modeling
Hongxin Xiang, Ke Li, Mingquan Liu +7
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but…
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning
Sizhe Liu, Jun Xia, Lecheng Zhang +8
Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, th…
NovoBench: Benchmarking Deep Learning-based De Novo Peptide Sequencing Methods in Proteomics
Jingbo Zhou, Shaorong Chen, Jun Xia +6
Tandem mass spectrometry has played a pivotal role in advancing proteomics, enabling the high-throughput analysis of protein composition in biological tissues. Many deep learning m…
AdaNovo: Adaptive \emph{De Novo} Peptide Sequencing with Conditional Mutual Information
Jun Xia, Shaorong Chen, Jingbo Zhou +4
Tandem mass spectrometry has played a pivotal role in advancing proteomics, enabling the analysis of protein composition in biological samples. Despite the development of various d…