Molecular De Novo Design through Deep Reinforcement Learning

25 April 2017

Papers citing "Molecular De Novo Design through Deep Reinforcement Learning"

50 / 253 papers shown

Title
MLT-LE: predicting drug-target binding affinity with multi-task residual neural networks E. Vinogradova K. Pats Ferdinand Molnár S. Fazli 21 0 0 13 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 45 20 0 12 Sep 2022
Retrieval-based Controllable Molecule Generation Zichao Wang Weili Nie Zhuoran Qiao Chaowei Xiao Richard Baraniuk Anima Anandkumar 24 36 0 23 Aug 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 20 0 0 20 Aug 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 28 14 0 18 Aug 2022
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction Atia Hamidizadeh Tony Shen Martin Ester DRL 28 0 0 10 Aug 2022
Topology-Driven Generative Completion of Lacunae in Molecular Data Dmitry Zubarev Petar Ristoski 23 0 0 29 Jul 2022
Flowsheet synthesis through hierarchical reinforcement learning and graph neural networks Laura Stops Roel Leenhouts Qitong Gao Artur M. Schweidtmann AI4CE 19 23 0 25 Jul 2022
Towards Global Optimality in Cooperative MARL with the Transformation And Distillation Framework Jianing Ye Chenghao Li Jianhao Wang Chongjie Zhang 39 2 0 12 Jul 2022
Multisymplectic Formulation of Deep Learning Using Mean--Field Type Control and Nonlinear Stability of Training Algorithm Nader Ganaba 11 0 0 07 Jul 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo-Lu Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 43 44 0 17 Jun 2022
Provably Efficient Offline Reinforcement Learning with Trajectory-Wise Reward Tengyu Xu Yue Wang Shaofeng Zou Yingbin Liang OffRL 28 13 0 13 Jun 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 30 75 0 06 Jun 2022
Probabilistic Transformer: Modelling Ambiguities and Distributions for RNA Folding and Molecule Design Jörg Franke Frederic Runge Frank Hutter 17 14 0 27 May 2022
Translation between Molecules and Natural Language Carl N. Edwards T. Lai Kevin Ros Garrett Honke Kyunghyun Cho Heng Ji 30 157 0 25 Apr 2022
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design Lucian Chan Rajendra Kumar M. Verdonk C. Poelking DiffM AI4CE 19 2 0 22 Apr 2022
Generative Enriched Sequential Learning (ESL) Approach for Molecular Design via Augmented Domain Knowledge M. S. Ghaemi Karl Grantham Isaac Tamblyn Yifeng Li H. K. Ooi 25 3 0 05 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 Mar 2022
Data-Efficient Graph Grammar Learning for Molecular Generation Minghao Guo Veronika Thost Beichen Li Payel Das Jie Chen Wojciech Matusik 38 36 0 15 Mar 2022
Multi-Objective Latent Space Optimization of Generative Molecular Design Models Naﬁz Abeer Nathan M. Urban Ryan Weil Francis J. Alexander Byung-Jun Yoon 23 15 0 01 Mar 2022
Learning to Predict Graphs with Fused Gromov-Wasserstein Barycenters Luc Brogat-Motte Rémi Flamary Céline Brouard Juho Rousu Florence dÁlché-Buc 27 19 0 08 Feb 2022
Biases in In Silico Evaluation of Molecular Optimization Methods and Bias-Reduced Evaluation Methodology Hiroshi Kajino Kohei Miyaguchi Takayuki Osogami 59 1 0 28 Jan 2022
Local Latent Space Bayesian Optimization over Structured Inputs Natalie Maus Haydn Thomas Jones Juston Moore Matt J. Kusner John Bradshaw Jacob R. Gardner BDL 51 69 0 28 Jan 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 37 2 0 21 Jan 2022
Agent-Temporal Attention for Reward Redistribution in Episodic Multi-Agent Reinforcement Learning Baicen Xiao Bhaskar Ramasubramanian Radha Poovendran 14 4 0 12 Jan 2022
Reversible Upper Confidence Bound Algorithm to Generate Diverse Optimized Candidates Bin Chong Yingguang Yang Zi-Le Wang Hang Xing Zhirong Liu 6 4 0 30 Dec 2021
A molecular generative model with genetic algorithm and tree search for cancer samples Sejin Park Hyunju Lee 21 1 0 16 Dec 2021
Permutation Equivariant Generative Adversarial Networks for Graphs Yoann Boget Magda Gregorova Alexandros Kalousis GAN 11 0 0 07 Dec 2021
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model Samuel C. Hoffman Vijil Chenthamarakshan Dmitry Zubarev Daniel P. Sanders Payel Das 38 5 0 02 Dec 2021
Molecular Attributes Transfer from Non-Parallel Data Shuangjia Zheng Ying Song Zhang Pan Chengtao Li Le Song Yuedong Yang 11 0 0 30 Nov 2021
Structure-aware generation of drug-like molecules Pavol Drotár Arian R. Jamasb Ben Day Cătălina Cangea Pietro Lió 26 17 0 07 Nov 2021
Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces Aryan Deshwal J. Doppa BDL 32 42 0 01 Nov 2021
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design Miguel García-Ortegón G. Simm Austin Tripp José Miguel Hernández-Lobato A. Bender S. Bacallado 37 75 0 29 Oct 2021
Fragment-based Sequential Translation for Molecular Optimization Benson Chen Xiang Fu Regina Barzilay Tommi Jaakkola 32 7 0 26 Oct 2021
GeneDisco: A Benchmark for Experimental Design in Drug Discovery Arash Mehrjou Ashkan Soleymani Andrew Jesson Pascal Notin Y. Gal Stefan Bauer Patrick Schwab 29 19 0 22 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 35 4 0 10 Oct 2021
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation Soojung Yang Doyeong Hwang Seul Lee Seongok Ryu Sung Ju Hwang 34 67 0 04 Oct 2021
PluGeN: Multi-Label Conditional Generation From Pre-Trained Models Maciej Wołczyk Magdalena Proszewska Lukasz Maziarka Maciej Ziȩba Patryk Wielopolski Rafał Kurczab Marek Śmieja DRL 27 5 0 18 Sep 2021
C5T5: Controllable Generation of Organic Molecules with Transformers D. Rothchild Alex Tamkin Julie H. Yu Ujval Misra Joseph E. Gonzalez 46 29 0 23 Aug 2021
Functional Nanomaterials Design in the Workflow of Building Machine-Learning Models Zhexu Xi AI4CE 14 0 0 16 Aug 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Evaluating the progress of Deep Reinforcement Learning in the real world: aligning domain-agnostic and domain-specific research J. Luis E. Crawley B. Cameron OffRL 25 6 0 07 Jul 2021
Off-Policy Reinforcement Learning with Delayed Rewards Beining Han Zhizhou Ren Zuofan Wu Yuanshuo Zhou Jian-wei Peng OffRL 15 29 0 22 Jun 2021
Learning Space Partitions for Path Planning Kevin Kaichuang Yang Tianjun Zhang Chris Cummins Brandon Cui Benoit Steiner Linnan Wang Joseph E. Gonzalez Dan Klein Yuandong Tian 21 10 0 19 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 23 100 0 09 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 29 51 0 07 Jun 2021
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery Yulun Wu Mikaela Cashman Nicholas Choma E. Prates V. G. M. Vergara ... M. Head Rick L. Stevens Peter Nugent Daniel A. Jacobson James B. Brown GNN 41 10 0 04 Jun 2021
Realistic molecule optimization on a learned graph manifold Rémy Brossard Oriel Frigo David Dehaene 16 0 0 03 Jun 2021
Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular Representations G. Panapitiya Michael Girard Aaron Hollas V. Murugesan Wei Wang Emily Saldanha 17 46 0 26 May 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 32 24 0 05 May 2021