Regression Transformer: Concurrent sequence regression and generation for molecular language modeling

1 February 2022

Papers citing "Regression Transformer: Concurrent sequence regression and generation for molecular language modeling"

33 / 33 papers shown

Title
High-entropy Advantage in Neural Networks' Generalizability Entao Yang Wei Wei Yue Shang Ge Zhang AI4CE 92 0 0 17 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Changhao Nai Sihang Li Yaorui Shi Xiang Wang Kenji Kawaguchi Tat-Seng Chua 150 3 0 18 Feb 2025
MAMMAL -- Molecular Aligned Multi-Modal Architecture and Language Yoel Shoshan Moshiko Raboh Michal Ozery-Flato Vadim Ratner Alex Golts ... Sharon Kurant Joseph A. Morrone Parthasarathy Suryanarayanan Michal Rosen-Zvi Efrat Hexter 73 1 0 28 Oct 2024
Multi-objective Optimization in CPU Design Space Exploration: Attention is All You Need Runzhen Xue Hao Wu Yurui Lai Ziheng Xiao Mingyu Yan Xiaochun Ye 71 2 0 24 Oct 2024
Efficient Training of Language Models to Fill in the Middle Mohammad Bavarian Heewoo Jun Nikolas Tezak John Schulman C. McLeavey Jerry Tworek Mark Chen 56 195 0 28 Jul 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 134 513 0 06 Mar 2022
Multitask Prompted Training Enables Zero-Shot Task Generalization Victor Sanh Albert Webson Colin Raffel Stephen H. Bach Lintang Sutawika ... T. Bers Stella Biderman Leo Gao Thomas Wolf Alexander M. Rush LRM 342 1,700 0 15 Oct 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 68 78 0 22 Sep 2021
Protein sequence design with deep generative models Zachary Wu Kadina E. Johnston F. Arnold Kevin Kaichuang Yang 59 139 0 09 Apr 2021
Pretrained Transformers as Universal Computation Engines Kevin Lu Aditya Grover Pieter Abbeel Igor Mordatch 50 221 0 09 Mar 2021
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 184 230 0 09 Dec 2020
Molecular representation learning with language models and domain-relevant auxiliary tasks Benedek Fabian T. Edlich H. Gaspar Marwin H. S. Segler Joshua Meyers Marco Fiscato Mohamed Ahmed 66 128 0 26 Nov 2020
What Do Position Embeddings Learn? An Empirical Study of Pre-Trained Language Model Positional Encoding Yu-An Wang Yun-Nung Chen SSL 37 95 0 10 Oct 2020
BERTology Meets Biology: Interpreting Attention in Protein Language Models Jesse Vig Ali Madani Lav Varshney Caiming Xiong R. Socher Nazneen Rajani 62 293 0 26 Jun 2020
MoFlow: An Invertible Flow Model for Generating Molecular Graphs Chengxi Zang Fei Wang BDL 114 293 0 17 Jun 2020
DeBERTa: Decoding-enhanced BERT with Disentangled Attention Pengcheng He Xiaodong Liu Jianfeng Gao Weizhu Chen AAML 135 2,730 0 05 Jun 2020
MPNet: Masked and Permuted Pre-training for Language Understanding Kaitao Song Xu Tan Tao Qin Jianfeng Lu Tie-Yan Liu 99 1,116 0 20 Apr 2020
ProGen: Language Modeling for Protein Generation Ali Madani Bryan McCann Nikhil Naik N. Keskar N. Anand Raphael R. Eguchi Po-Ssu Huang R. Socher 64 282 0 08 Mar 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 160 437 0 26 Jan 2020
XLNet: Generalized Autoregressive Pretraining for Language Understanding Zhilin Yang Zihang Dai Yiming Yang J. Carbonell Ruslan Salakhutdinov Quoc V. Le AI4CE 227 8,424 0 19 Jun 2019
Evaluating Protein Transfer Learning with TAPE Roshan Rao Nicholas Bhattacharya Neil Thomas Yan Duan Xi Chen John F. Canny Pieter Abbeel Yun S. Song SSL 86 796 0 19 Jun 2019
Gradio: Hassle-Free Sharing and Testing of ML Models in the Wild Abubakar Abid Ali Abdalla Ali Abid Dawood Khan Abdulrahman Alfozan James Zou 45 208 0 06 Jun 2019
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs Kaushalya Madhawa Katushiko Ishiguro Kosuke Nakago Motoki Abe BDL 100 192 0 28 May 2019
Deep learning for molecular design - a review of the state of the art Daniel C. Elton Zois Boukouvalas M. Fuge Peter W. Chung AI4CE 3DV 70 329 0 11 Mar 2019
Transformer-XL: Attentive Language Models Beyond a Fixed-Length Context Zihang Dai Zhilin Yang Yiming Yang J. Carbonell Quoc V. Le Ruslan Salakhutdinov VLM 214 3,726 0 09 Jan 2019
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 103 738 0 06 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 276 902 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 343 1,366 0 12 Feb 2018
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 582 7,441 0 04 Apr 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 328 1,826 0 02 Mar 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 149 2,927 0 07 Oct 2016
Pixel Recurrent Neural Networks Aaron van den Oord Nal Kalchbrenner Koray Kavukcuoglu SSeg GAN 457 2,567 0 25 Jan 2016
Effective Approaches to Attention-based Neural Machine Translation Thang Luong Hieu H. Pham Christopher D. Manning 374 7,959 0 17 Aug 2015