Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction
Prediction and Synthesis Design

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

6 May 2021

Ryan-Rhys Griffiths

Papers citing "Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design"

9 / 9 papers shown

Title
The Vendiscope: An Algorithmic Microscope For Data Collections Amey P. Pasarkar Adji Bousso Dieng 46 2 0 15 Feb 2025
Challenging reaction prediction models to generalize to novel chemistry John Bradshaw Anji Zhang Babak Mahjour David E. Graff Marwin H. S. Segler Connor W. Coley 40 1 0 11 Jan 2025
Density of States Prediction of Crystalline Materials via Prompt-guided Multi-Modal Transformer Namkyeong Lee Heewoong Noh Sungwon Kim Dongmin Hyun Gyoung S. Na Chanyoung Park 21 5 0 24 Oct 2023
GAUCHE: A Library for Gaussian Processes in Chemistry Ryan-Rhys Griffiths Leo Klarner Henry B. Moss Aditya Ravuri Sang T. Truong ... A. Lee Bingqing Cheng Alán Aspuru-Guzik P. Schwaller Jian Tang GP 27 40 0 06 Dec 2022
High-Dimensional Bayesian Optimisation with Variational Autoencoders and Deep Metric Learning Antoine Grosnit Rasul Tutunov A. Maraval Ryan-Rhys Griffiths Alexander I. Cowen-Rivers ... Wenlong Lyu Zhitang Chen Jun Wang Jan Peters Haitham Bou-Ammar BDL DRL 22 59 0 07 Jun 2021
Gaussian Process Molecule Property Prediction with FlowMO Henry B. Moss Ryan-Rhys Griffiths 15 23 0 02 Oct 2020
Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation Ryan-Rhys Griffiths Alexander A. Aldrick Miguel García-Ortegón Vidhi R. Lalchand A. Lee 31 35 0 17 Oct 2019
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 203 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,340 0 12 Feb 2018