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2207.03928
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Accelerating Material Design with the Generative Toolkit for Scientific Discovery
8 July 2022
Matteo Manica
Jannis Born
Joris Cadow
Dimitrios Christofidellis
A. Dave
D. Clarke
Yves Gaëtan Nana Teukam
Giorgio Giannone
Samuel C. Hoffman
Matthew Buchan
Vijil Chenthamarakshan
Timothy Donovan
Hsiang-Han Hsu
F. Zipoli
Oliver Schilter
Akihiro Kishimoto
Lisa Hamada
Inkit Padhi
Karl Wehden
Lauren N. McHugh
Alexy Khrabrov
Payel Das
Seiji Takeda
John Smith
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Papers citing
"Accelerating Material Design with the Generative Toolkit for Scientific Discovery"
8 / 8 papers shown
Title
Chemistry-Inspired Diffusion with Non-Differentiable Guidance
Yuchen Shen
Chenhao Zhang
Sijie Fu
Chenghui Zhou
Newell Washburn
Barnabás Póczos
50
0
0
09 Oct 2024
Language models in molecular discovery
Chaoqi Wang
Yibo Jiang
Chenghao Yang
Han Liu
Yuxin Chen
20
7
0
28 Sep 2023
Human-AI Co-Creation Approach to Find Forever Chemicals Replacements
J. Ferreira
V. Segura
J. G. R. Souza
Gabriel D. J. Barbosa
Joao Gallas
Renato F. G. Cerqueira
Dmitry Zubarev
12
0
0
11 Apr 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Gabriele Corso
Hannes Stärk
Bowen Jing
Regina Barzilay
Tommi Jaakkola
DiffM
139
409
0
04 Oct 2022
Protein Structure and Sequence Generation with Equivariant Denoising Diffusion Probabilistic Models
N. Anand
Tudor Achim
DiffM
187
173
0
26 May 2022
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Daniil Polykovskiy
Alexander Zhebrak
Benjamín Sánchez-Lengeling
Sergey Golovanov
Oktai Tatanov
...
Simon Johansson
Hongming Chen
Sergey I. Nikolenko
Alán Aspuru-Guzik
Alex Zhavoronkov
ELM
191
633
0
29 Nov 2018
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
1,338
0
12 Feb 2018
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