Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction

6 November 2018

Papers citing "Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction"

31 / 31 papers shown

Title
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning Xuan Lin Qingrui Liu Hongxin Xiang Daojian Zeng Xiangxiang Zeng 30 0 0 05 May 2025
Enhancing Retrosynthesis with Conformer: A Template-Free Method Jiaxi Zhuang Qian Zhang Ying Qian 39 0 0 21 Jan 2025
Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models Alexius Wadell Anoushka Bhutani Venkatasubramanian Viswanathan 20 0 0 19 Sep 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models Haorui Wang Marta Skreta C. Ser Wenhao Gao Lingkai Kong ... Yanqiao Zhu Yuanqi Du Alán Aspuru-Guzik Kirill Neklyudov Chao Zhang 34 10 0 23 Jun 2024
RLSF: Reinforcement Learning via Symbolic Feedback Piyush Jha Prithwish Jana Arnav Arora Vijay Ganesh LRM 30 3 0 26 May 2024
Practical and efficient quantum circuit synthesis and transpiling with Reinforcement Learning David Kremer Victor Villar Hanhee Paik Ivan Duran Ismael Faro Juan Cruz-Benito 20 14 0 21 May 2024
Transformers for molecular property prediction: Lessons learned from the past five years Afnan Sultan Jochen Sieg M. Mathea Andrea Volkamer AI4CE 16 10 0 05 Apr 2024
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 27 4 0 04 Apr 2024
Setting the Record Straight on Transformer Oversmoothing G. Dovonon M. Bronstein Matt J. Kusner 7 5 0 09 Jan 2024
Holistic chemical evaluation reveals pitfalls in reaction prediction models Victor Sabanza Gil Andres M Bran Malte Franke Remi Schlama J. Luterbacher Philippe Schwaller ELM 8 1 0 14 Dec 2023
Transformer-Powered Surrogates Close the ICF Simulation-Experiment Gap with Extremely Limited Data M. Olson Shusen Liu Jayaraman J. Thiagarajan B. Kustowski Weng-Keen Wong Rushil Anirudh AI4CE 19 1 0 06 Dec 2023
Language models in molecular discovery Chaoqi Wang Yibo Jiang Chenghao Yang Han Liu Yuxin Chen 9 7 0 28 Sep 2023
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening Zhonglin Cao Simone Sciabola Ye Wang 17 1 0 20 Sep 2023
SALSA VERDE: a machine learning attack on Learning With Errors with sparse small secrets Cathy Li Emily Wenger Zeyuan Allen-Zhu François Charton Kristin E. Lauter AAML 8 10 0 20 Jun 2023
Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files Daniel Flam-Shepherd Alán Aspuru-Guzik 12 50 0 09 May 2023
Bayesian Optimization of Catalysts With In-context Learning M. C. Ramos Shane S. Michtavy Marc D. Porosoff Andrew D. White BDL 15 30 0 11 Apr 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning Zixun Lan Zuo Zeng Binjie Hong Zhenfu Liu Fei Ma 8 10 0 28 Jan 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Jie Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 13 5 0 14 Jan 2023
BARTSmiles: Generative Masked Language Models for Molecular Representations Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 12 25 0 29 Nov 2022
MOFormer: Self-Supervised Transformer model for Metal-Organic Framework Property Prediction Zhonglin Cao Rishikesh Magar Yuyang Wang A. Farimani AI4CE 12 86 0 25 Oct 2022
polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics Christopher Kuenneth R. Ramprasad 18 99 0 29 Sep 2022
Learning from flowsheets: A generative transformer model for autocompletion of flowsheets Gabriel Vogel Lukas Schulze Balhorn Artur M. Schweidtmann AI4CE 19 33 0 01 Aug 2022
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction Zipeng Zhong Jie Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Min-Ying Wu Tingjun Hou Mingli Song 8 51 0 22 Mar 2022
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 11 265 0 17 Jun 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 19 258 0 18 Feb 2021
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 14 624 0 01 Jul 2020
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 141 182 0 30 Apr 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 208 1,205 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 34 75 0 16 Sep 2017
OpenNMT: Open-Source Toolkit for Neural Machine Translation Guillaume Klein Yoon Kim Yuntian Deng Jean Senellart Alexander M. Rush 254 1,893 0 10 Jan 2017
Effective Approaches to Attention-based Neural Machine Translation Thang Luong Hieu H. Pham Christopher D. Manning 211 7,687 0 17 Aug 2015