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Language models can generate molecules, materials, and protein binding
  sites directly in three dimensions as XYZ, CIF, and PDB files

Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files

9 May 2023
Daniel Flam-Shepherd
Alán Aspuru-Guzik
ArXiv (abs)PDFHTML

Papers citing "Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files"

10 / 10 papers shown
Title
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Chaitanya K. Joshi
Xiang Fu
Yi-Lun Liao
Vahe Gharakhanyan
Benjamin Kurt Miller
Anuroop Sriram
Zachary W. Ulissi
DiffM
211
10
0
05 Mar 2025
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
Daniel Levy
Siba Smarak Panigrahi
Sékou-Oumar Kaba
Qiang Zhu
Kin Long Kelvin Lee
Mikhail Galkin
Santiago Miret
Siamak Ravanbakhsh
577
15
0
05 Feb 2025
Establishing baselines for generative discovery of inorganic crystals
Establishing baselines for generative discovery of inorganic crystals
N. Szymanski
Christopher J. Bartel
78
1
0
04 Jan 2025
Bio2Token: All-atom tokenization of any biomolecular structure with Mamba
Bio2Token: All-atom tokenization of any biomolecular structure with Mamba
Andrew Liu
Axel Elaldi
Nathan Russell
Olivia Viessmann
Mamba
152
3
0
24 Oct 2024
Generative Hierarchical Materials Search
Generative Hierarchical Materials Search
Sherry Yang
Simon L. Batzner
Ruiqi Gao
Muratahan Aykol
Alexander L. Gaunt
Brendan McMorrow
Danilo J. Rezende
Dale Schuurmans
Igor Mordatch
E. D. Cubuk
AI4CE
94
7
0
10 Sep 2024
Less can be more for predicting properties with large language models
Less can be more for predicting properties with large language models
Nawaf Alampara
Santiago Miret
Kevin Maik Jablonka
98
10
0
25 Jun 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Haorui Wang
Marta Skreta
C. Ser
Wenhao Gao
Lingkai Kong
...
Yanqiao Zhu
Yuanqi Du
Alán Aspuru-Guzik
Kirill Neklyudov
Chao Zhang
146
20
0
23 Jun 2024
Are large language models superhuman chemists?
Are large language models superhuman chemists?
Adrian Mirza
Nawaf Alampara
Sreekanth Kunchapu
Benedict Emoekabu
Aswanth Krishnan
...
Leanne M. Stafast
Dinga Wonanke
Michael Pieler
P. Schwaller
Kevin Maik Jablonka
ELMAI4MHLRMLM&MA
122
6
0
01 Apr 2024
Scalable Diffusion for Materials Generation
Scalable Diffusion for Materials Generation
Mengjiao Yang
KwangHwan Cho
Amil Merchant
Pieter Abbeel
Dale Schuurmans
Igor Mordatch
E. D. Cubuk
92
43
0
18 Oct 2023
Computational modeling of semantic change
Computational modeling of semantic change
Nina Tahmasebi
Haim Dubossarsky
108
6
0
13 Apr 2023
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