Holistic chemical evaluation reveals pitfalls in reaction prediction models

14 December 2023

Papers citing "Holistic chemical evaluation reveals pitfalls in reaction prediction models"

5 / 5 papers shown

Title
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 32 1 0 11 Jan 2025
ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery Lanqing Li Li Zeng Zi-Chao Gao Shen Yuan Yatao Bian ... Wei Liu Hongteng Xu Jia Li P. Zhao Pheng-Ann Heng VLM 12 4 0 16 Sep 2022
Train Short, Test Long: Attention with Linear Biases Enables Input Length Extrapolation Ofir Press Noah A. Smith M. Lewis 234 690 0 27 Aug 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 207 370 0 20 Oct 2020
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 154 1,748 0 02 Mar 2017