PubChemQC B3LYP/6-31G*//PM6 dataset: the Electronic Structures of 86
Million Molecules using B3LYP/6-31G* calculations

PubChemQC B3LYP/6-31G//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G calculations

29 May 2023

Toshiyuki Maeda

Papers citing "PubChemQC B3LYP/6-31G//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G calculations"

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Title
EDBench: Large-Scale Electron Density Data for Molecular Modeling Hongxin Xiang Ke Li M. Liu Zhixiang Cheng Bin Yao Wenjie Du Jun Xia Li Zeng Xin Jin Xiangxiang Zeng 34 0 0 14 May 2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Zun Wang Chang-Shu Liu Jia Zhang Jia Zhang Mark B. Gerstein 79 0 0 26 Feb 2025
Implicit Delta Learning of High Fidelity Neural Network Potentials Stephan Thaler Cristian Gabellini Nikhil Shenoy Prudencio Tossou AI4CE 97 0 0 08 Dec 2024
OpenQDC: Open Quantum Data Commons Cristian Gabellini Nikhil Shenoy Stephan Thaler Semih Cantürk Daniel McNeela Dominique Beaini Michael Bronstein Prudencio Tossou AI4CE 85 1 0 29 Nov 2024
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning Yuxuan Ren Dihan Zheng Chang-Shu Liu Peiran Jin Yu Shi Lin Huang Jiyan He Shengjie Luo Tao Qin Tie-Yan Liu AI4CE 55 1 0 14 Oct 2024
NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries E. Nowara Pedro H. O. Pinheiro Sai Pooja Mahajan Omar Mahmood Andrew Watkins Saeed Saremi Michael R. Maser BDL DiffM 49 2 0 03 Jul 2024
Gradual Optimization Learning for Conformational Energy Minimization Artem Tsypin L. Ugadiarov Kuzma Khrabrov Alexander Telepov Egor Rumiantsev Alexey Skrynnik Aleksandr I. Panov Dmitry Vetrov E. Tutubalina Artur Kadurin 29 1 0 05 Nov 2023
Role of Structural and Conformational Diversity for Machine Learning Potentials Nikhil Shenoy Prudencio Tossou Emmanuel Noutahi Hadrien Mary Dominique Beaini Jiarui Ding AI4CE 27 0 0 30 Oct 2023
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 192 167 0 10 Sep 2021
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 260 1,787 0 02 Mar 2017