Guided Multi-objective Generative AI to Enhance Structure-based Drug Design

20 May 2024

Papers citing "Guided Multi-objective Generative AI to Enhance Structure-based Drug Design"

5 / 5 papers shown

Title
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 101 291 0 04 Oct 2022
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 25 133 0 20 Mar 2022
RePaint: Inpainting using Denoising Diffusion Probabilistic Models Andreas Lugmayr Martin Danelljan Andrés Romero F. I. F. Richard Yu Radu Timofte Luc Van Gool DiffM 176 921 0 24 Jan 2022
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 147 125 0 10 Sep 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 179 370 0 20 Oct 2020