Title
Sub-Clustering for Class Distance Recalculation in Long-Tailed Drug Classification Yujia Su Xinjie Li Lionel Z. Wang 27 0 0 07 Apr 2025
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CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic Screening Gen Zhou Sugitha Janarthanan Yutong Lu Pingzhao Hu 35 0 0 16 Feb 2025
Membership Inference Risks in Quantized Models: A Theoretical and Empirical Study Eric Aubinais Philippe Formont Pablo Piantanida Elisabeth Gassiat 38 0 0 10 Feb 2025
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Constrained Multi-objective Bayesian Optimization through Optimistic Constraints Estimation Diantong Li Fengxue Zhang Chong Liu Yuxin Chen 134 0 0 06 Nov 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
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 42 12 0 23 Jun 2024
Evaluating representation learning on the protein structure universe Arian R. Jamasb Alex Morehead Chaitanya K. Joshi Zuobai Zhang Kieran Didi ... Charles Harris Jian Tang Jianlin Cheng Pietro Lio Tom L. Blundell SSL 38 12 0 19 Jun 2024
Adding Conditional Control to Diffusion Models with Reinforcement Learning Yulai Zhao Masatoshi Uehara Gabriele Scalia Tommaso Biancalani Sergey Levine Ehsan Hajiramezanali Ehsan Hajiramezanali AI4CE 54 3 0 17 Jun 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 29 12 0 10 Jun 2024
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate? Kangyu Zheng Yingzhou Lu Zaixi Zhang Zhongwei Wan Yao Ma Marinka Zitnik Tianfan Fu ELM 32 6 0 04 Jun 2024
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design A. N. M. N. Abeer Sanket R. Jantre Nathan M. Urban Byung-Jun Yoon 44 1 0 30 Apr 2024
Enhancing Molecular Property Prediction via Mixture of Collaborative Experts Xu Yao Shuang Liang Songqiao Han Hailiang Huang 19 4 0 06 Dec 2023
Does Invariant Graph Learning via Environment Augmentation Learn Invariance? Yongqiang Chen Yatao Bian Kaiwen Zhou Binghui Xie Bo Han James Cheng OOD 28 33 0 29 Oct 2023
Language models in molecular discovery Chaoqi Wang Yibo Jiang Chenghao Yang Han Liu Yuxin Chen 18 7 0 28 Sep 2023
Adaptive Conformal Regression with Jackknife+ Rescaled Scores N. Deutschmann Mattia Rigotti María Rodríguez Martínez 21 10 0 31 May 2023
Drug Synergistic Combinations Predictions via Large-Scale Pre-Training and Graph Structure Learning Zhihang Hu Qinze Yu Yucheng Guo Taifeng Wang Irwin King Xin Gao Le Song Yu-Hu Li GNN 21 9 0 14 Jan 2023
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 31 1 0 17 Dec 2022
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 34 25 0 06 Oct 2022
A biologically-inspired multi-modal evaluation of molecular generative machine learning E. Vinogradova Abay Artykbayev Alisher Amanatay Mukhamejan Karatayev Maxim Mametkulov ... K. Pats Rustam Zhumagambetov Ferdinand Molnár Vsevolod A. Peshkov S. Fazli ELM 13 0 0 20 Aug 2022
Evaluating Explainability for Graph Neural Networks Chirag Agarwal Owen Queen Himabindu Lakkaraju Marinka Zitnik 38 99 0 19 Aug 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 23 14 0 18 Aug 2022
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 29 28 0 19 Jul 2022
ADBench: Anomaly Detection Benchmark Songqiao Han Xiyang Hu Hailiang Huang Mingqi Jiang Yue Zhao OOD 32 295 0 19 Jun 2022
Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders Samuel Stanton Wesley J. Maddox Nate Gruver Phillip M. Maffettone E. Delaney Peyton Greenside A. Wilson BDL 31 89 0 23 Mar 2022
ChemicalX: A Deep Learning Library for Drug Pair Scoring Benedek Rozemberczki Charles Tapley Hoyt A. Gogleva Piotr Grabowski Klas Karis ... Sebastian Nilsson M. Ughetto Yu-Chiang Frank Wang Tyler Derr Benjamin M. Gyori 15 25 0 10 Feb 2022
Deep learning for drug repurposing: methods, databases, and applications Xiao Pan Xuan Lin Dongsheng Cao Xiangxiang Zeng Philip S. Yu Lifang He R. Nussinov F. Cheng 25 124 0 08 Feb 2022
Local Latent Space Bayesian Optimization over Structured Inputs N. Maus Haydn Jones Juston Moore Matt J. Kusner John Bradshaw J. Gardner BDL 49 69 0 28 Jan 2022
ECOD: Unsupervised Outlier Detection Using Empirical Cumulative Distribution Functions Zheng Li Yue Zhao Xiyang Hu N. Botta C. Ionescu George H. Chen 27 279 0 02 Jan 2022
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 21 32 0 08 Oct 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 25 75 0 22 Sep 2021
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 76 142 0 13 Dec 2020
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 179 633 0 29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 203 885 0 07 Jun 2018
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 169 1,775 0 02 Mar 2017