Title
Multivariate Conformal Selection Tian Bai Yue Zhao Xiang Yu Archer Y. Yang BDL 213 0 0 01 May 2025
Evaluating Effects of Augmented SELFIES for Molecular Understanding Using QK-LSTM Collin Beaudoin Swaroop Ghosh 49 0 0 29 Apr 2025
Learning Hierarchical Interaction for Accurate Molecular Property Prediction Huiyang Hong Xinkai Wu Hongyu Sun Chaoyang Xie Qi Wang Yong Li 38 0 0 28 Apr 2025
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction Robert Appleton Brian C Barnes Alejandro Strachan FedML AI4CE 37 0 0 09 Apr 2025
NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products Yuheng Ding Bo Qiang Yiran Zhou Jie Yu Qi Li Liangren Zhang Yusong Wang Zhenmin Liu 210 0 0 22 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Junfeng Fang Yaorui Shi Xuben Wang Kenji Kawaguchi Tat-Seng Chua 102 3 0 18 Feb 2025
GRAPPA - A Hybrid Graph Neural Network for Predicting Pure Component Vapor Pressures Marco Hoffmann Hans Hasse Fabian Jirasek 51 1 0 15 Jan 2025
Task Addition in Multi-Task Learning by Geometrical Alignment Soorin Yim Dae-Woong Jeong Sung Moon Ko Sumin Lee Hyunseung Kim Chanhui Lee Sehui Han 26 0 0 25 Sep 2024
LipidBERT: A Lipid Language Model Pre-trained on METiS de novo Lipid Library Tianhao Yu Cai Yao Zhuorui Sun Feng Shi Lin Zhang ... Xicheng Zhang Jiali Zou Wenshou Wang C. Lai Kai Wang 26 3 0 12 Aug 2024
Be aware of overfitting by hyperparameter optimization! Igor V. Tetko R. V. Deursen Guillaume Godin AI4CE 42 8 0 30 Jul 2024
Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design Boshen Zeng Sian Chen Xinxin Liu Changhong Chen Bin Deng Xiaoxu Wang Zhifeng Gao Yuzhi Zhang Weinan E Linfeng Zhang 15 1 0 08 Jul 2024
TransMA: an explainable multi-modal deep learning model for predicting properties of ionizable lipid nanoparticles in mRNA delivery Kun Wu Zixu Wang Xiulong Yang Yangyang Chen Zhenqi Han Jialu Zhang Lizhuang Liu 35 0 0 08 Jul 2024
Tx-LLM: A Large Language Model for Therapeutics Juan Manuel Zambrano Chaves Eric Wang Tao Tu E. D. Vaishnav Byron Lee S. S. Mahdavi Christopher Semturs David Fleet Vivek Natarajan Shekoofeh Azizi LM&MA 31 14 0 10 Jun 2024
Predicting solvation free energies with an implicit solvent machine learning potential Sebastien Röcken A. F. Burnet Julija Zavadlav AI4Cl AI4CE 81 3 0 31 May 2024
Multitask Extension of Geometrically Aligned Transfer Encoder Sung Moon Ko Sumin Lee Dae-Woong Jeong Hyunseung Kim Chanhui Lee Soorin Yim Sehui Han 39 1 0 03 May 2024
Transformers for molecular property prediction: Lessons learned from the past five years Afnan Sultan Jochen Sieg M. Mathea Andrea Volkamer AI4CE 34 10 0 05 Apr 2024
Generalizable, Fast, and Accurate DeepQSPR with fastprop Jackson Burns William Green 38 0 0 02 Apr 2024
Enhancing Acute Kidney Injury Prediction through Integration of Drug Features in Intensive Care Units Gabriel D. M. Manalu Mulomba Mukendi Christian Songhee You Hyebong Choi 18 1 0 09 Jan 2024
Molecular Property Prediction Based on Graph Structure Learning Bangyi Zhao Weixia Xu Jihong Guan Shuigeng Zhou 19 7 0 28 Dec 2023
Molecular Hypergraph Neural Networks Junwu Chen Philippe Schwaller GNN 47 10 0 20 Dec 2023
Predictive Chemistry Augmented with Text Retrieval Yujie Qian Zhening Li Zhengkai Tu Connor W. Coley Regina Barzilay 23 7 0 08 Dec 2023
Enhancing Molecular Property Prediction via Mixture of Collaborative Experts Xu Yao Shuang Liang Songqiao Han Hailiang Huang 29 4 0 06 Dec 2023
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 35 1 0 17 Nov 2023
Structured Chemistry Reasoning with Large Language Models Siru Ouyang Zhuosheng Zhang Bing Yan Xuan Liu Yejin Choi Jiawei Han Lianhui Qin LRM 28 14 0 16 Nov 2023
Pareto Optimization to Accelerate Multi-Objective Virtual Screening Jenna C. Fromer David E. Graff Connor W. Coley 23 7 0 16 Oct 2023
Supercharging Graph Transformers with Advective Diffusion Qitian Wu Chenxiao Yang Kaipeng Zeng Fan Nie AI4CE 53 5 0 10 Oct 2023
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 27 7 0 28 Sep 2023
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening Zhonglin Cao Simone Sciabola Ye Wang 35 1 0 20 Sep 2023
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations Yili Chen Zhengyu Li Zheng Wan Hui Yu Xian Wei 23 0 0 25 Jul 2023
ACDNet: Attention-guided Collaborative Decision Network for Effective Medication Recommendation Jiacong Mi Yizhi Zu Zhuoyuan Wang Jieyue He 26 6 0 06 Jul 2023
ChiENN: Embracing Molecular Chirality with Graph Neural Networks Piotr Gaiñski Michał Koziarski Jacek Tabor Marek Śmieja GNN 39 3 0 05 Jul 2023
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning Jiahao Chen Yurou Liu Jiangmeng Li Bing-Huang Su Jirong Wen 29 0 0 22 May 2023
3D Molecular Geometry Analysis with 2D Graphs Zhao Xu Yaochen Xie Youzhi Luo Xuan Zhang Xinyi Xu Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 32 1 0 01 May 2023
Symbiotic Message Passing Model for Transfer Learning between Anti-Fungal and Anti-Bacterial Domains Ronen Taub Tanya Wasserman Y. Savir 24 0 0 14 Apr 2023
A Comprehensive Survey on Deep Graph Representation Learning Wei Ju Zheng Fang Yiyang Gu Zequn Liu Qingqing Long ... Jingyang Yuan Yusheng Zhao Yifan Wang Xiao Luo Ming Zhang GNN AI4TS 72 141 0 11 Apr 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 30 55 0 10 Apr 2023
InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems Fang Wu Huiling Qin Siyuan Li Stan Z. Li Xianyuan Zhan Jinbo Xu 24 5 0 08 Apr 2023
A new perspective on building efficient and expressive 3D equivariant graph neural networks Weitao Du Yuanqi Du Limei Wang Dieqiao Feng Guifeng Wang Shuiwang Ji Carla P. Gomes Zhixin Ma AI4CE 42 33 0 07 Apr 2023
Development and Evaluation of Conformal Prediction Methods for QSAR Yuting Xu Andy Liaw R. Sheridan V. Svetnik 27 3 0 03 Apr 2023
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoising Hyeonsu Kim Jeheon Woo Seonghwan Kim Seokhyun Moon Jun Hyeong Kim Woo Youn Kim AI4CE 42 6 0 28 Mar 2023
GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow Fangce Sun Zhihao Zhan Hongyu Guo Ming Zhang Jian Tang 31 6 0 23 Feb 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 29 8 0 16 Feb 2023
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property Prediction Christopher Fifty Joseph M. Paggi Ehsan Amid J. Leskovec R. Dror AI4CE 20 0 0 04 Feb 2023
Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations Jinjiang Guo Jie Li 27 0 0 02 Feb 2023
Graph Scattering beyond Wavelet Shackles Christian Koke Gitta Kutyniok 29 4 0 26 Jan 2023
Gibbs-Helmholtz Graph Neural Network: capturing the temperature dependency of activity coefficients at infinite dilution E. Medina S. Linke Martin Stoll K. Sundmacher 38 11 0 02 Dec 2022
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 35 25 0 29 Nov 2022
Molecular Joint Representation Learning via Multi-modal Information Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 24 14 0 25 Nov 2022
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 30 8 0 23 Nov 2022
MolE: a molecular foundation model for drug discovery Oscar Méndez-Lucio C. Nicolaou Berton Earnshaw 6 11 0 03 Nov 2022