MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

Papers citing "MoleculeNet: A Benchmark for Molecular Machine Learning"

50 / 802 papers shown

Title
FIT-GNN: Faster Inference Time for GNNs Using Coarsening Shubhajit Roy Hrriday Ruparel Kishan Ved Anirban Dasgupta GNN AI4CE 72 0 0 28 Jan 2025
KAA: Kolmogorov-Arnold Attention for Enhancing Attentive Graph Neural Networks Taoran Fang Tianhong Gao Chunping Wang Yihao Shang Wei Chow Lei Chen Yang Yang 46 1 0 23 Jan 2025
Molecular Graph Contrastive Learning with Line Graph Xueyuan Chen Shangzhe Li Ruomei Liu Bowen Shi Jiaheng Liu Junran Wu Ke Xu 48 0 0 15 Jan 2025
Score-based 3D molecule generation with neural fields Matthieu Kirchmeyer Pedro H. O. Pinheiro Saeed Saremi DiffM 48 0 0 15 Jan 2025
Challenging reaction prediction models to generalize to novel chemistry John Bradshaw Anji Zhang Babak Mahjour David E. Graff Marwin H. S. Segler Connor W. Coley 40 1 0 11 Jan 2025
Enhancing Distribution and Label Consistency for Graph Out-of-Distribution Generalization Song Wang Xiaodong Yang Rashidul Islam Huiyuan Chen Minghua Xu Jundong Li Yiwei Cai OODD 59 2 0 07 Jan 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
Graph Generative Pre-trained Transformer Xiaohui Chen Yinkai Wang Jiaxing He Yuanqi Du S. Hassoun Xiaolin Xu Li Liu 43 1 0 03 Jan 2025
From Generalist to Specialist: A Survey of Large Language Models for Chemistry Yang Han Ziping Wan Lu Chen Kai Yu Xin Chen LM&MA 35 1 0 31 Dec 2024
Causal-aware Graph Neural Architecture Search under Distribution Shifts Peiwen Li Xin Wang Zeyang Zhang Yi Qin Ziwei Zhang Jialong Wang Yang Li Wenwu Zhu CML OOD 65 4 0 31 Dec 2024
Line Graph Vietoris-Rips Persistence Diagram for Topological Graph Representation Learning Jaesun Shin Eunjoo Jeon Taewon Cho Namkyeong Cho Youngjune Gwon 41 0 0 23 Dec 2024
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights Jingjing Hu D. Guo Zhan Si Deguang Liu Yunfeng Diao Jingyang Zhang Jinxing Zhou Meng Wang Mamba 112 1 0 21 Dec 2024
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck Van Thuy Hoang O-Joun Lee AI4CE 80 1 0 20 Dec 2024
Towards Graph Foundation Models: A Study on the Generalization of Positional and Structural Encodings Billy Joe Franks Moshe Eliasof Semih Cantürk Guy Wolf Carola-Bibiane Schönlieb Sophie Fellenz Marius Kloft AI4CE 86 0 0 10 Dec 2024
SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision Kangjie Zheng Siyue Liang Junwei Yang Bin Feng Zequn Liu Wei Ju Zhiping Xiao Ming Zhang 73 1 0 07 Dec 2024
OpenQDC: Open Quantum Data Commons Cristian Gabellini Nikhil Shenoy Stephan Thaler Semih Cantürk Daniel McNeela Dominique Beaini Michael Bronstein Prudencio Tossou AI4CE 80 1 0 29 Nov 2024
Instance-Aware Graph Prompt Learning Jiazheng Li Jundong Li Chuxu Zhang VLM 69 2 0 26 Nov 2024
Graph Pooling by Local Cluster Selection Yizhu Chen GNN 70 0 0 25 Nov 2024
DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration Sizhe Liu Yaojie Lu Siyu Chen Xiyang Hu Jieyu Zhao Tianfan Fu Yue Zhao LLMAG 81 6 0 24 Nov 2024
MolMetaLM: a Physicochemical Knowledge-Guided Molecular Meta Language Model Yifan Wu Min Zeng Yang Li Yuyao Zhang Min Li 71 1 0 23 Nov 2024
Federated Learning in Chemical Engineering: A Tutorial on a Framework for Privacy-Preserving Collaboration Across Distributed Data Sources Siddhant Dutta Iago Leal de Freitas Pedro Maciel Xavier Claudio Miceli de Farias David E. Bernal Neira AI4CE FedML 78 0 0 23 Nov 2024
A Modular Open Source Framework for Genomic Variant Calling Ankita Vaishnobi Bisoi Bharath Ramsundar BDL 62 0 0 18 Nov 2024
IMPaCT GNN: Imposing invariance with Message Passing in Chronological split Temporal Graphs Sejun Park Joo Young Park Hyunwoo Park AI4CE OOD 43 0 0 17 Nov 2024
MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild Xi Fang Jiankun Wang X. Cai Shangqian Chen Shuwen Yang Lin Yao Linfeng Zhang Guolin Ke Linfeng Zhang Guolin Ke 50 1 0 17 Nov 2024
GeomCLIP: Contrastive Geometry-Text Pre-training for Molecules Teng Xiao Chao Cui Huaisheng Zhu V. Honavar AI4CE CLIP 28 0 0 16 Nov 2024
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking Yunchao Liu Liu Ha Dong Xin Wang Rocco Moretti ... J. Gu Bobby Bodenheimer Charles David Weaver J. Meiler Tyler Derr 33 0 0 14 Nov 2024
Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences Niklas Schmidinger Lisa Schneckenreiter Philipp Seidl Johannes Schimunek Pieter-Jan Hoedt Johannes Brandstetter Andreas Mayr Sohvi Luukkonen Sepp Hochreiter G. Klambauer MedIm 61 4 0 06 Nov 2024
Two-Stage Pretraining for Molecular Property Prediction in the Wild Kevin Tirta Wijaya Minghao Guo Michael Sun Hans-Peter Seidel Wojciech Matusik Vahid Babaei AI4CE 27 0 0 05 Nov 2024
Pre-trained Molecular Language Models with Random Functional Group Masking Tianhao Peng Yuchen Li Xuhong Li Jiang Bian Zeke Xie Ning Sui Shahid Mumtaz Yanwu Xu L. Kong Haoyi Xiong AI4CE 38 0 0 03 Nov 2024
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction Liang Wang Qiang Liu Shaozhen Liu Xin Sun Shu Wu Liang Wang 39 2 0 02 Nov 2024
Reducing Oversmoothing through Informed Weight Initialization in Graph Neural Networks Dimitrios Kelesis Dimitris Fotakis G. Paliouras 39 0 0 31 Oct 2024
LLaMo: Large Language Model-based Molecular Graph Assistant Jinyoung Park Minseong Bae Dohwan Ko Hyunwoo J. Kim 39 1 0 31 Oct 2024
A Hierarchical Language Model For Interpretable Graph Reasoning Sambhav Khurana Xiner Li Shurui Gui Shuiwang Ji LRM 34 0 0 29 Oct 2024
Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery Ruifeng Li Wei Liu Xiangxin Zhou Mingqian Li Qiang Zhang Hongyang Chen Xuemin Lin 44 0 0 28 Oct 2024
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
Uncovering Capabilities of Model Pruning in Graph Contrastive Learning Wu Junran Chen Xueyuan Li Shangzhe 31 1 0 27 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 36 0 0 25 Oct 2024
Homomorphism Counts as Structural Encodings for Graph Learning Linus Bao Emily Jin Michael M. Bronstein .Ismail .Ilkan Ceylan Matthias Lanzinger 30 1 0 24 Oct 2024
Mitigating Graph Covariate Shift via Score-based Out-of-distribution Augmentation Bohan Wang Yurui Chang Lu Lin OODD OOD 40 0 0 23 Oct 2024
GDeR: Safeguarding Efficiency, Balancing, and Robustness via Prototypical Graph Pruning Guibin Zhang Haonan Dong Yuchen Zhang Zhixun Li Dingshuo Chen Kai Wang Tianlong Chen Yuxuan Liang Dawei Cheng Kun Wang 32 3 0 17 Oct 2024
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Layers of Interpretability G. Panapitiya Peiyuan Gao C Mark Maupin Emily Saldanha AI4CE 44 1 0 16 Oct 2024
Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction Yasir Ghunaim Robert Hoehndorf AI4CE 24 0 0 15 Oct 2024
KA-GNN: Kolmogorov-Arnold Graph Neural Networks for Molecular Property Prediction Longlong Li Yipeng Zhang Guanghui Wang Kelin Xia 37 3 0 15 Oct 2024
SpeGCL: Self-supervised Graph Spectrum Contrastive Learning without Positive Samples Yuntao Shou Xiangyong Cao Deyu Meng 38 9 0 14 Oct 2024
Towards Bridging Generalization and Expressivity of Graph Neural Networks Shouheng Li Floris Geerts Dongwoo Kim Qing Wang 30 2 0 14 Oct 2024
Towards Stable, Globally Expressive Graph Representations with Laplacian Eigenvectors Junru Zhou Cai Zhou Xiyuan Wang Pan Li Muhan Zhang 40 0 0 13 Oct 2024
Ranking over Regression for Bayesian Optimization and Molecule Selection Gary Tom Stanley Lo Samantha Corapi Alán Aspuru-Guzik Benjamín Sánchez-Lengeling BDL 41 0 0 11 Oct 2024
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning Gang Liu Michael Sun Wojciech Matusik Meng Jiang Jie Chen 24 6 0 05 Oct 2024
Cayley Graph Propagation JJ Wilson Maya Bechler-Speicher Petar Veličković 32 5 0 04 Oct 2024
FARM: Functional Group-Aware Representations for Small Molecules Thao Nguyen Kuan-Hao Huang Ge Liu Martin Burke Ying Diao Heng Ji 24 0 0 02 Oct 2024