ChemSpaceAL: An Efficient Active Learning Methodology Applied to
Protein-Specific Molecular Generation

ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation

11 September 2023

Gregory W. Kyro

Rafael I. Brent

Victor S. Batista

Papers citing "ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation"

11 / 11 papers shown

Title
Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models Jieyu Lu Zhangde Song Qiyuan Zhao Yuanqi Du Yirui Cao Haojun Jia Chenru Duan AI4CE 34 2 0 21 Oct 2024
Geometry Informed Tokenization of Molecules for Language Model Generation Xiner Li Limei Wang Youzhi Luo Carl N. Edwards Shurui Gui Yuchao Lin Heng Ji Shuiwang Ji 29 5 0 19 Aug 2024
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability Gregory W. Kyro Matthew T. Martin Eric D. Watt Victor S. Batista 28 2 0 12 Mar 2024
Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design Jeff Guo P. Schwaller 11 6 0 25 Sep 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 130 399 0 04 Oct 2022
Probabilistic Generative Transformer Language models for Generative Design of Molecules Lai Wei Nihang Fu Yuqi Song Qian Wang Jianjun Hu AI4CE 26 11 0 20 Sep 2022
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 154 33 0 08 Oct 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 167 628 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 184 878 0 07 Jun 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 147 182 0 30 Apr 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 211 1,329 0 12 Feb 2018