Large-Scale Chemical Language Representations Capture Molecular Structure and Properties

17 June 2021

Jerret Ross

Brian M. Belgodere

Vijil Chenthamarakshan

Papers citing "Large-Scale Chemical Language Representations Capture Molecular Structure and Properties"

24 / 24 papers shown

Title
SubGrapher: Visual Fingerprinting of Chemical Structures Lucas Morin Gerhard Ingmar Meijer Valéry Weber Luc Van Gool Peter W. J. Staar GNN 47 0 0 28 Apr 2025
Improved Molecular Generation through Attribute-Driven Integrative Embeddings and GAN Selectivity Nandan Joshi Erhan Guven 33 0 0 26 Apr 2025
CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic Screening Gen Zhou Sugitha Janarthanan Yutong Lu Pingzhao Hu 47 0 0 16 Feb 2025
Particle Trajectory Representation Learning with Masked Point Modeling Sam Young Yeon-jae Jwa Kazuhiro Terao 3DPC 69 1 0 04 Feb 2025
ChemDFM-X: Towards Large Multimodal Model for Chemistry Zihan Zhao B. Chen Jingpiao Li Lu Chen Liyang Wen ... Ziping Wan Yansi Li Zhongyang Dai Xin Chen Kai Yu AI4CE 53 3 0 03 Jan 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 26 1 0 28 Oct 2024
Multi-view biomedical foundation models for molecule-target and property prediction Parthasarathy Suryanarayanan Yunguang Qiu Shreyans Sethi Diwakar Mahajan Hongyang Li ... Bum Chul Kwon Pablo Meyer Feixiong Cheng Jianying Hu Joseph A. Morrone AI4CE 33 0 0 25 Oct 2024
Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models Alexius Wadell Anoushka Bhutani Venkatasubramanian Viswanathan 127 0 0 19 Sep 2024
Towards understanding evolution of science through language model series Junjie Dong Zhuoqi Lyu Qing Ke AI4TS 35 0 0 15 Sep 2024
Transformers for molecular property prediction: Lessons learned from the past five years Afnan Sultan Jochen Sieg M. Mathea Andrea Volkamer AI4CE 29 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 38 5 0 04 Apr 2024
ADCNet: a unified framework for predicting the activity of antibody-drug conjugates Liye Chen Biaoshun Li Yihao Chen Mujie Lin Shipeng Zhang Chenxin Li Yu Pang Ling Wang 28 2 0 17 Jan 2024
MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network Akihiro Kishimoto Hiroshi Kajino Masataka Hirose Junta Fuchiwaki Indra Priyadarsini Lisa Hamada Hajime Shinohara D. Nakano Seiji Takeda AI4CE 31 4 0 28 Sep 2023
Language models in molecular discovery Chaoqi Wang Yibo Jiang Chenghao Yang Han Liu Yuxin Chen 23 7 0 28 Sep 2023
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening Zhonglin Cao Simone Sciabola Ye Wang 32 1 0 20 Sep 2023
Uncovering Neural Scaling Laws in Molecular Representation Learning Dingshuo Chen Yanqiao Zhu Jieyu Zhang Yuanqi Du Zhixun Li Qiang Liu Shu Wu Liang Wang 32 16 0 15 Sep 2023
Otter-Knowledge: benchmarks of multimodal knowledge graph representation learning from different sources for drug discovery Hoang Thanh Lam M. Sbodio Marcos Martínez Galindo Mykhaylo Zayats Raúl Fernández-Díaz Víctor Valls Gabriele Picco Cesar Berrospi Ramis V. López 16 8 0 22 Jun 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 25 55 0 10 Apr 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 29 25 0 29 Nov 2022
Probabilistic Generative Transformer Language models for Generative Design of Molecules Lai Wei Nihang Fu Yuqi Song Qian Wang Jianjun Hu AI4CE 33 11 0 20 Sep 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 28 14 0 18 Aug 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 43 78 0 18 Feb 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 126 302 0 07 Oct 2021
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 175 1,778 0 02 Mar 2017