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Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning Frank Hu Michael S Chen Grant M. Rotskoff M. Kanan T. Markland 101 13 0 15 Aug 2024
Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry Marvin Alberts Oliver Schilter F. Zipoli Nina Hartrampf Teodoro Laino 128 16 0 04 Jul 2024
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Mass Spectra Prediction with Structural Motif-based Graph Neural Networks J. Park Jeonghee Jo Sungroh Yoon 127 12 0 28 Jun 2023
TrustGPT: A Benchmark for Trustworthy and Responsible Large Language Models Yue Huang Qihui Zhang Philip S. Y Lichao Sun 97 59 0 20 Jun 2023
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Prefix-Tree Decoding for Predicting Mass Spectra from Molecules Samuel Goldman John Bradshaw Jiayi Xin Connor W. Coley 163 16 0 11 Mar 2023
Efficiently predicting high resolution mass spectra with graph neural networks M. Murphy Stefanie Jegelka E. Fraenkel T. Kind David Healey Thomas Butler 171 14 0 26 Jan 2023
Fast Graph Generation via Spectral Diffusion Tianze Luo Zhanfeng Mo Sinno Jialin Pan DiffM 150 32 0 16 Nov 2022
Graph-based Molecular Representation Learning Zhichun Guo Kehan Guo B. Nan Yijun Tian Roshni G. Iyer ... Olaf Wiest Xiangliang Zhang Wei Wang Chuxu Zhang Nitesh Chawla AI4CE 148 74 0 08 Jul 2022
Multi-scale Sinusoidal Embeddings Enable Learning on High Resolution Mass Spectrometry Data G. Voronov Rose Lightheart Joe Davison Christoph A. Krettler David Healey Thomas Butler 132 9 0 06 Jul 2022
Survey of Hallucination in Natural Language Generation Ziwei Ji Nayeon Lee Rita Frieske Tiezheng Yu D. Su ... Delong Chen Wenliang Dai Ho Shu Chan Andrea Madotto Pascale Fung HILM LRM 506 2,917 0 08 Feb 2022
MassFormer: Tandem Mass Spectrum Prediction for Small Molecules using Graph Transformers A. Young Bo Wang Russell Greiner 114 5 0 08 Nov 2021
Few-Shot Graph Learning for Molecular Property Prediction Zhichun Guo Chuxu Zhang Wenhao Yu John E. Herr Olaf Wiest Meng Jiang Nitesh Chawla AI4CE 241 188 0 16 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 240 598 0 05 Feb 2021
Machine learning of solvent effects on molecular spectra and reactions M. Gastegger Kristof T. Schütt Klaus-Robert Muller AI4CE 142 71 0 28 Oct 2020
Using Graph Neural Networks for Mass Spectrometry Prediction Hao Zhu Liping Liu S. Hassoun 75 16 0 09 Oct 2020
BART: Denoising Sequence-to-Sequence Pre-training for Natural Language Generation, Translation, and Comprehension M. Lewis Yinhan Liu Naman Goyal Marjan Ghazvininejad Abdel-rahman Mohamed Omer Levy Veselin Stoyanov Luke Zettlemoyer AIMat VLM 322 11,426 0 29 Oct 2019
Rapid Prediction of Electron-Ionization Mass Spectrometry using Neural Networks Jennifer N. Wei David Belanger Ryan P. Adams D. Sculley 132 155 0 21 Nov 2018
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra M. Gastegger J. Behler P. Marquetand AI4CE 115 351 0 16 May 2017
An Introduction to Convolutional Neural Networks K. O’Shea Ryan Nash FaML HAI 280 3,339 0 26 Nov 2015

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