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2305.05708
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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
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Papers citing
"Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files"
25 / 25 papers shown
LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
Siddharth Betala
Samuel P. Gleason
Ali Ramlaoui
Andy Xu
Georgia Channing
...
Félix Therrien
A. Garcia
Rocío Mercado
N. M. Anoop Krishnan
Alexandre Duval
ELM
174
3
0
04 Dec 2025
Generative Models for Crystalline Materials
Houssam Metni
Laura Ruple
Lauren N. Walters
Luca Torresi
Jonas Teufel
...
Paul Link
Lukas Bär
Mariana Petrova
Gerbrand Ceder
Pascal Friederich
AI4CE
242
0
0
27 Nov 2025
InertialAR: Autoregressive 3D Molecule Generation with Inertial Frames
Haorui Li
Weitao Du
Yuqiang Li
Ziqiao Wang
Shengchao Liu
202
3
0
31 Oct 2025
Exploring Human-AI Collaboration Using Mental Models of Early Adopters of Multi-Agent Generative AI Tools
Suchismita Naik
Austin L. Toombs
Amanda Snellinger
Scott Saponas
Amanda K. Hall
AI4CE
181
8
0
10 Sep 2025
CrystalICL: Enabling In-Context Learning for Crystal Generation
Ruobing Wang
Qiaoyu Tan
Yili Wang
Ying Wang
Xin Wang
198
3
0
27 Aug 2025
Scalable Autoregressive 3D Molecule Generation
Austin H. Cheng
Chong Sun
Alán Aspuru-Guzik
496
3
0
20 May 2025
RLDBF: Enhancing LLMs Via Reinforcement Learning With DataBase FeedBack
Weichen Dai
Zijie Dai
Zhijie Huang
Yixuan Pan
Xinhe Li
Xi Li
Yi Zhou
Ji Qi
Wu Jiang
244
0
0
28 Mar 2025
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
720
63
0
05 Mar 2025
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
International Conference on Learning Representations (ICLR), 2025
Xiuyuan Hu
Guoqing Liu
Can Chen
Yang Zhao
Ning Yang
Xue Liu
374
5
0
07 Feb 2025
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
International Conference on Learning Representations (ICLR), 2025
Daniel Levy
Siba Smarak Panigrahi
Sékou-Oumar Kaba
Qiang Zhu
Kin Long Kelvin Lee
Mikhail Galkin
Santiago Miret
Siamak Ravanbakhsh
1.2K
45
0
05 Feb 2025
Establishing baselines for generative discovery of inorganic crystals
Materials Horizons (Mater. Horiz.), 2025
N. Szymanski
Christopher J. Bartel
274
8
0
04 Jan 2025
Bio2Token: All-atom tokenization of any biomolecular structure with Mamba
Andrew Liu
Axel Elaldi
Nathan Russell
Olivia Viessmann
Mamba
471
7
0
24 Oct 2024
Generative Hierarchical Materials Search
Neural Information Processing Systems (NeurIPS), 2024
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
297
16
0
10 Sep 2024
Geometry Informed Tokenization of Molecules for Language Model Generation
Xiner Li
Limei Wang
Youzhi Luo
Carl Edwards
Shurui Gui
Yuchao Lin
Heng Ji
Shuiwang Ji
272
14
0
19 Aug 2024
Less can be more for predicting properties with large language models
Nawaf Alampara
Santiago Miret
Kevin Maik Jablonka
494
10
0
25 Jun 2024
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
377
46
0
23 Jun 2024
Structure-based drug design by denoising voxel grids
Pedro H. O. Pinheiro
Arian R. Jamasb
Omar Mahmood
Vishnu Sresht
Saeed Saremi
DiffM
276
23
0
07 May 2024
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
ELM
AI4MH
LRM
LM&MA
350
14
0
01 Apr 2024
Space Group Informed Transformer for Crystalline Materials Generation
Science Bulletin (Sci. Bull.), 2024
Zhendong Cao
Xiaoshan Luo
Jianwei Lv
Lei Wang
AI4CE
422
50
0
23 Mar 2024
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
International Conference on Learning Representations (ICLR), 2024
Nate Gruver
Anuroop Sriram
Andrea Madotto
A. Wilson
C. L. Zitnick
Zachary W. Ulissi
359
115
0
06 Feb 2024
Scalable Diffusion for Materials Generation
International Conference on Learning Representations (ICLR), 2023
Mengjiao Yang
KwangHwan Cho
Amil Merchant
Pieter Abbeel
Dale Schuurmans
Igor Mordatch
E. D. Cubuk
375
76
0
18 Oct 2023
Transformers and Large Language Models for Chemistry and Drug Discovery
Andres M Bran
Philippe Schwaller
LM&MA
MedIm
AI4CE
301
22
0
09 Oct 2023
3D molecule generation by denoising voxel grids
Neural Information Processing Systems (NeurIPS), 2023
Pedro H. O. Pinheiro
Joshua Rackers
J. Kleinhenz
Michael R. Maser
Omar Mahmood
Andrew Watkins
Stephen Ra
Vishnu Sresht
Saeed Saremi
DiffM
336
42
0
13 Jun 2023
From Words to Wires: Generating Functioning Electronic Devices from Natural Language Descriptions
Conference on Empirical Methods in Natural Language Processing (EMNLP), 2023
Peter Alexander Jansen
361
5
0
24 May 2023
Computational modeling of semantic change
Conference of the European Chapter of the Association for Computational Linguistics (EACL), 2023
Nina Tahmasebi
Haim Dubossarsky
368
8
0
13 Apr 2023
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