Title
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 62 0 0 01 May 2025
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation Chen Li Huidong Tang Ye Zhu Yoshihiro Yamanishi AI4CE 41 0 0 17 Mar 2025
The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out Rıza Özçelik F. Grisoni 46 0 0 24 Dec 2024
SAFE setup for generative molecular design Yassir El Mesbahi Emmanuel Noutahi 24 0 0 26 Oct 2024
SciSafeEval: A Comprehensive Benchmark for Safety Alignment of Large Language Models in Scientific Tasks Tianhao Li Jingyu Lu Chuangxin Chu Tianyu Zeng Yujia Zheng ... Xuejing Yuan Xingkai Wang Keyan Ding Huajun Chen Qiang Zhang ELM 40 3 0 02 Oct 2024
When Molecular GAN Meets Byte-Pair Encoding Huidong Tang Chen Li Yasuhiko Morimoto 22 0 0 29 Sep 2024
Polyatomic Complexes: A topologically-informed learning representation for atomistic systems Rahul Khorana Marcus Noack Jin Qian AI4CE 26 0 0 23 Sep 2024
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning Trees Alexia Jolicoeur-Martineau A. Baratin Kisoo Kwon Boris Knyazev Yan Zhang 36 1 0 12 Jul 2024
Improving Performance Prediction of Electrolyte Formulations with Transformer-based Molecular Representation Model Indra Priyadarsini Vidushi Sharma Seiji Takeda Akihiro Kishimoto Lisa Hamada Hajime Shinohara 27 5 0 28 Jun 2024
MatText: Do Language Models Need More than Text & Scale for Materials Modeling? Nawaf Alampara Santiago Miret K. Jablonka 48 8 0 25 Jun 2024
Learning Molecular Representation in a Cell Gang Liu Srijit Seal John Arevalo Zhenwen Liang Anne E Carpenter Meng-Long Jiang Shantanu Singh 37 2 0 17 Jun 2024
BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning Artem Zholus Maksim Kuznetsov Roman Schutski Rim Shayakhmetov Daniil Polykovskiy Sarath Chandar Alex Zhavoronkov DiffM AI4CE 35 4 0 06 Jun 2024
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction Zhaohan Meng Zaiqiao Meng I. Ounis 49 4 0 03 Jun 2024
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation Jeff Guo Philippe Schwaller Mamba 47 7 0 27 May 2024
Optimized Drug Design using Multi-Objective Evolutionary Algorithms with SELFIES Tomoya Hömberg Sanaz Mostaghim S. Hiwa Tomoyuki Hiroyasu 16 0 0 01 May 2024
Transformers for molecular property prediction: Lessons learned from the past five years Afnan Sultan Jochen Sieg M. Mathea Andrea Volkamer AI4CE 29 10 0 05 Apr 2024
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation Jinyeong Park Jaegyoon Ahn Jonghwan Choi Jibum Kim 26 2 0 29 Mar 2024
3M-Diffusion: Latent Multi-Modal Diffusion for Text-Guided Generation of Molecular Graphs Huaisheng Zhu Teng Xiao V. Honavar DiffM 32 5 0 11 Mar 2024
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS Mohammad Ghazi Vakili Christoph Gorgulla AkshatKumar Nigam Dmitry Bezrukov Daniel Varoli ... Feng Ren Yudong Cao Igor Štagljar Alán Aspuru-Guzik Alex Zhavoronkov 29 6 0 13 Feb 2024
Classifier-free graph diffusion for molecular property targeting Matteo Ninniri Marco Podda Davide Bacciu 35 5 0 28 Dec 2023
Large Language Models on Graphs: A Comprehensive Survey Bowen Jin Gang Liu Chi Han Meng-Long Jiang Heng Ji Jiawei Han AI4CE 26 136 0 05 Dec 2023
nach0: Multimodal Natural and Chemical Languages Foundation Model M. Livne Z. Miftahutdinov E. Tutubalina Maksim Kuznetsov Daniil Polykovskiy ... Aastha Jhunjhunwala Anthony Costa Alex Aliper Alán Aspuru-Guzik Alex Zhavoronkov AI4CE 19 12 0 21 Nov 2023
Gotta be SAFE: A New Framework for Molecular Design Emmanuel Noutahi Cristian Gabellini Michael Craig Jonathan S.C Lim Prudencio Tossou 15 15 0 16 Oct 2023
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations Qizhi Pei Wei Zhang Jinhua Zhu Kehan Wu Kaiyuan Gao Lijun Wu Yingce Xia Rui Yan 28 60 0 11 Oct 2023
Transformers and Large Language Models for Chemistry and Drug Discovery Andres M Bran Philippe Schwaller LM&MA MedIm AI4CE 30 14 0 09 Oct 2023
Searching for High-Value Molecules Using Reinforcement Learning and Transformers Raj Ghugare Santiago Miret Adriana Hugessen Mariano Phielipp Glen Berseth 11 16 0 04 Oct 2023
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction M. V. Sai Prakash N. Siddartha Reddy Ganesh Parab V. Varun Vishal Vaddina Saisubramaniam Gopalakrishnan AI4CE 20 3 0 25 Aug 2023
MolGrapher: Graph-based Visual Recognition of Chemical Structures Lucas Morin Martin Danelljan M. I. Agea A. Nassar Valéry Weber Ingmar Meijer Peter W. J. Staar F. I. F. Richard Yu GNN 25 10 0 23 Aug 2023
Predicting small molecules solubilities on endpoint devices using deep ensemble neural networks M. C. Ramos Andrew D. White 19 0 0 11 Jul 2023
Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models Yin Fang Xiaozhuan Liang Ningyu Zhang Kangwei Liu Rui Huang Zhuo Chen Xiaohui Fan Huajun Chen 23 76 0 13 Jun 2023
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon K. Jablonka Qianxiang Ai Alexander H Al-Feghali S. Badhwar Joshua D. Bocarsly Andres M Bran ... Aristana Scourtas K. J. Schmidt Ian T. Foster Andrew D. White B. Blaiszik 38 100 0 09 Jun 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 25 54 0 10 Apr 2023
Large Language Models as Master Key: Unlocking the Secrets of Materials Science with GPT Tong Xie Yuwei Wan Wei Huang Yufei Zhou Yixuan Liu ... Shaozhou Wang Chunyu Kit Clara Grazian W. Zhang Hoex 15 51 0 05 Apr 2023
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations Derek Jones Jonathan E. Allen Xiaohua Zhang Behnam Khaleghi Jaeyoung Kang Weihong Xu Niema Moshiri Tajana Rosing 22 3 0 27 Mar 2023
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library Alston Lo R. Pollice AkshatKumar Nigam Andrew D. White Mario Krenn Alán Aspuru-Guzik 21 6 0 07 Feb 2023
Domain-Agnostic Molecular Generation with Chemical Feedback Yin Fang Ningyu Zhang Zhuo Chen Lingbing Guo Xiaohui Fan Huajun Chen 28 11 0 26 Jan 2023
t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation Juan-Ni Wu Tong Wang Yue (Eleanor) Chen Li-Juan Tang Hai-Long Wu Ru-Qin Yu 19 0 0 04 Jan 2023
Large Language Models Meet NL2Code: A Survey Daoguang Zan B. Chen Fengji Zhang Di Lu Bingchao Wu Bei Guan Yongji Wang Jian-Guang Lou ELM ALM 31 168 0 19 Dec 2022
ParticleGrid: Enabling Deep Learning using 3D Representation of Materials Shehtab Zaman E. Ferguson Cécile Pereira D. Akhiyarov Mauricio Araya-Polo Kenneth Chiu DiffM AI4CE 21 2 0 15 Nov 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 39 370 0 05 Aug 2022
FastFlows: Flow-Based Models for Molecular Graph Generation Nathan C. Frey V. Gadepally Bharath Ramsundar 16 12 0 28 Jan 2022
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 129 142 0 06 Dec 2021
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 230 0 12 Oct 2021
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 174 633 0 29 Nov 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018