TrustMol: Trustworthy Inverse Molecular Design via Alignment with
Molecular Dynamics

TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics

26 February 2024

Kevin Tirta Wijaya

Hans-Peter Seidel

Papers citing "TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics"

4 / 4 papers shown

Title
Geometric Latent Diffusion Models for 3D Molecule Generation Minkai Xu Alexander Powers R. Dror Stefano Ermon J. Leskovec DiffM AI4CE 50 134 0 02 May 2023
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 65 178 0 20 Mar 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 187 166 0 10 Sep 2021
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 268 5,660 0 05 Dec 2016