Improving Molecular Contrastive Learning via Faulty Negative Mitigation
and Decomposed Fragment Contrast

Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast

18 February 2022

Rishikesh Magar

Papers citing "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast"

16 / 16 papers shown

Title
NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products Yuheng Ding Yusong Wang Bo Qiang Jie Yu Qi Li Yiran Zhou Zhenmin Liu 61 0 0 22 Mar 2025
Strategies for Pretraining Neural Operators Anthony Y. Zhou Cooper Lorsung AmirPouya Hemmasian Amir Barati Farimani AI4CE 34 4 0 12 Jun 2024
Improving Self-supervised Molecular Representation Learning using Persistent Homology Yuankai Luo Lei Shi Veronika Thost SSL 8 8 0 29 Nov 2023
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 6 7 0 28 Sep 2023
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening Zhonglin Cao Simone Sciabola Ye Wang 19 1 0 20 Sep 2023
Materials Informatics Transformer: A Language Model for Interpretable Materials Properties Prediction Hongshuo Huang Rishikesh Magar Chang Xu A. Farimani AI4CE 19 4 0 30 Aug 2023
Fractional Denoising for 3D Molecular Pre-training Shi Feng Yuyan Ni Yanyan Lan Zhiming Ma Wei-Ying Ma DiffM AI4CE 30 25 0 20 Jul 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 16 25 0 29 Nov 2022
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning Austin O. Atsango N. Diamant Ziqing Lu Tommaso Biancalani Gabriele Scalia Kangway V Chuang 14 2 0 03 Nov 2022
MOFormer: Self-Supervised Transformer model for Metal-Organic Framework Property Prediction Zhonglin Cao Rishikesh Magar Yuyang Wang A. Farimani AI4CE 18 86 0 25 Oct 2022
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 122 142 0 06 Dec 2021
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 106 294 0 07 Oct 2021
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
Deep Reinforcement Learning Optimizes Graphene Nanopores for Efficient Desalination Yuyang Wang Zhonglin Cao Amir Barati Farimani AI4CE 25 57 0 19 Jan 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 152 1,748 0 02 Mar 2017
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 228 3,202 0 24 Nov 2016