Automatic chemical design using a data-driven continuous representation of molecules

7 October 2016

Rafael Gómez-Bombarelli

Jennifer N. Wei

David Duvenaud

José Miguel Hernández-Lobato

Benjamín Sánchez-Lengeling

Dennis Sheberla

J. Aguilera-Iparraguirre

Papers citing "Automatic chemical design using a data-driven continuous representation of molecules"

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Title
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Ranking over Regression for Bayesian Optimization and Molecule Selection Gary Tom Stanley Lo Samantha Corapi Alán Aspuru-Guzik Benjamín Sánchez-Lengeling BDL 43 0 0 11 Oct 2024
Chemistry-Inspired Diffusion with Non-Differentiable Guidance Yuchen Shen Chenhao Zhang Sijie Fu Chenghui Zhou Newell Washburn Barnabás Póczos 55 0 0 09 Oct 2024
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective Yuzhi Xu Haowei Ni Qinhui Gao Chia-Hua Chang Yanran Huo ... Yike Zhang Radu Grovu Min He John Z. H. Zhang Yuanqing Wang AI4CE 34 0 0 08 Oct 2024
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space Wenhao Gao Shitong Luo Connor W. Coley 26 6 0 04 Oct 2024
GraphCroc: Cross-Correlation Autoencoder for Graph Structural Reconstruction Shijin Duan Ruyi Ding Jiaxing He A. A. Ding Yunsi Fei Xiaolin Xu 31 0 0 04 Oct 2024
Sequential Signal Mixing Aggregation for Message Passing Graph Neural Networks Mitchell Keren Taraday Almog David Chaim Baskin 30 0 0 28 Sep 2024
Range-aware Positional Encoding via High-order Pretraining: Theory and Practice Viet Anh Nguyen Nhat-Khang Ngô Truong-Son Hy AI4CE 27 0 0 27 Sep 2024
Optimistic Games for Combinatorial Bayesian Optimization with Application to Protein Design Melis Ilayda Bal Pier Giuseppe Sessa Mojmír Mutný Andreas Krause 34 0 0 27 Sep 2024
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure Shengjie Xu Lingxi Xie 23 0 0 23 Sep 2024
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Quantifying Behavioural Distance Between Mathematical Expressions Sebastian Mežnar Sašo Džeroski Ljupčo Todorovski 19 0 0 21 Aug 2024
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GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings Milan Papež Martin Rektoris Václav Šmídl Tomáš Pevný TPM 63 0 0 18 Aug 2024
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DIVE: Subgraph Disagreement for Graph Out-of-Distribution Generalization Xin Sun Liang Wang Qiang Liu Shu Wu Zilei Wang Liang Wang OOD CML 40 5 0 08 Aug 2024
Global Optimisation of Black-Box Functions with Generative Models in the Wasserstein Space Tigran Ramazyan M. Hushchyn D. Derkach 34 0 0 16 Jul 2024
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Repurformer: Transformers for Repurposing-Aware Molecule Generation Changhun Lee Gyumin Lee 54 0 0 16 Jul 2024
PAIL: Performance based Adversarial Imitation Learning Engine for Carbon Neutral Optimization Yuyang Ye Lu-An Tang Haoyu Wang Runlong Yu Wenchao Yu Erhu He Haifeng Chen Hui Xiong 27 0 0 12 Jul 2024
Commute-Time-Optimised Graphs for GNNs Igor Sterner Shiye Su Petar Velickovic 42 2 0 09 Jul 2024
Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry Marvin Alberts Oliver Schilter F. Zipoli Nina Hartrampf Teodoro Laino 44 5 0 04 Jul 2024
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets Ulrich A. Mbou Sob Qiulin Li Miguel Arbesú Oliver E. Bent Andries P. Smit Arnu Pretorius 42 1 0 02 Jul 2024
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation Siddartha Reddy N Sai Prakash MV V. Varun Vishal Vaddina Saisubramaniam Gopalakrishnan 59 0 0 02 Jul 2024
DiGRAF: Diffeomorphic Graph-Adaptive Activation Function Krishna Sri Ipsit Mantri Xinzhi Wang Carola-Bibiane Schönlieb Bruno Ribeiro Beatrice Bevilacqua Moshe Eliasof GNN 49 1 0 02 Jul 2024
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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 47 12 0 23 Jun 2024
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Younger: The First Dataset for Artificial Intelligence-Generated Neural Network Architecture Zhengxin Yang Wanling Gao Luzhou Peng Yunyou Huang Fei Tang Jianfeng Zhan 33 0 0 20 Jun 2024
Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning Danqing Wang Antonis Antoniades Kha-Dinh Luong Edwin Zhang Mert Kosan Jiachen Li Ambuj Singh William Yang Wang Lei Li AI4CE 42 0 0 19 Jun 2024
Graph Neural Thompson Sampling Shuang Wu Arash A. Amini 51 0 0 15 Jun 2024
Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space Mohamed Amine Ketata Nicholas Gao Johanna Sommer Tom Wollschlager Stephan Günnemann DiffM 40 1 0 15 Jun 2024
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A Flexible, Equivariant Framework for Subgraph GNNs via Graph Products and Graph Coarsening Guy Bar-Shalom Yam Eitan Fabrizio Frasca Haggai Maron 43 1 0 13 Jun 2024
Human-level molecular optimization driven by mol-gene evolution Jiebin Fang Churu Mao Yuchen Zhu Xiaoming Chen Chang-Yu Hsieh Zhongjun Ma BDL 40 0 0 13 Jun 2024
Expressivity and Generalization: Fragment-Biases for Molecular GNNs Tom Wollschlager Niklas Kemper Leon Hetzel Johanna Sommer Stephan Günnemann 48 4 0 12 Jun 2024
Active learning for affinity prediction of antibodies Alexandra Gessner Sebastian W. Ober Owen Vickery Dino Oglic Talip Uçar AI4CE 26 4 0 11 Jun 2024
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Using GNN property predictors as molecule generators Felix Therrien Edward H. Sargent Oleksandr Voznyy 48 1 0 05 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 36 6 0 04 Jun 2024
TAGMol: Target-Aware Gradient-guided Molecule Generation Vineeth Dorna Subhalingam D Keshav Kolluru Shreshth Tuli Mrityunjay Singh Saurabh Singal N. M. A. Krishnan Sayan Ranu 40 2 0 03 Jun 2024