Title
Learning 3D Anisotropic Noise Distributions Improves Molecular Force Field Modeling Xixian Liu Rui Jiao Zhiyuan Liu Y. Liu Yang Liu Ziheng Lu Wenbing Huang Yang-ting Zhang Yixin Cao DiffM AI4CE 67 0 0 25 Oct 2025
3D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding Chang Wu Zhiyuan Liu Wen Shu Liang Wang Yanchen Luo Wenqiang Lei Yatao Bian Junfeng Fang Xiang Wang 92 0 0 19 Oct 2025
MolGA: Molecular Graph Adaptation with Pre-trained 2D Graph Encoder Xingtong Yu Chang Zhou Xinming Zhang Yuan Fang AI4CE 80 0 0 08 Oct 2025
The Algebra of Meaning: Why Machines Need Montague More Than Moore's Law Cheonkam Jeong Sungdo Kim Jewoo Park 64 0 0 08 Oct 2025
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining Shaoheng Yan Zian Li Muhan Zhang AI4CE 190 2 0 16 Jun 2025
Multi-Modal Molecular Representation Learning via Structure AwarenessIEEE Transactions on Image Processing (IEEE TIP), 2025 Rong Yin Ruyue Liu Xiaoshuai Hao Xingrui Zhou Wenshu Fan Can Ma Weiping Wang 242 0 0 09 May 2025
Flow Along the K-Amplitude for Generative Modeling Weitao Du Shuning Chang Jiasheng Tang Yu Rong F. Wang Shengchao Liu 193 0 0 27 Apr 2025
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy SpectraInternational Conference on Learning Representations (ICLR), 2025 Liang Wang Shaozhen Liu Yu Rong Deli Zhao Sihan Yang Shu Wu Shu Wu MedIm 300 9 0 22 Feb 2025
Equivariant Masked Position Prediction for Efficient Molecular RepresentationInternational Conference on Learning Representations (ICLR), 2025 Junyi An Chao Qu Yun-Fei Shi XinHao Liu Qianwei Tang Fenglei Cao Yuan Qi 236 1 0 12 Feb 2025
GeomCLIP: Contrastive Geometry-Text Pre-training for MoleculesIEEE International Conference on Bioinformatics and Biomedicine (BIBM), 2024 Teng Xiao Chao Cui Huaisheng Zhu V. Honavar AI4CE CLIP 345 3 0 16 Nov 2024
Two-Stage Pretraining for Molecular Property Prediction in the Wild Kevin Tirta Wijaya Minghao Guo Michael Sun Hans-Peter Seidel Wojciech Matusik Vahid Babaei AI4CE 261 0 0 05 Nov 2024
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot TransferInternational Conference on Learning Representations (ICLR), 2024 Zihan Pengmei Zhengyuan Shen Zichen Wang Marcus Collins Huzefa Rangwala AI4CE 147 5 0 29 Oct 2024
Geometric Representation Condition Improves Equivariant Molecule Generation Zian Li Cai Zhou Xiyuan Wang Xingang Peng Muhan Zhang 415 6 0 04 Oct 2024
Beyond Efficiency: Molecular Data Pruning for Enhanced GeneralizationNeural Information Processing Systems (NeurIPS), 2024 Dingshuo Chen Zhixun Li Yuyan Ni Guibin Zhang Ding Wang Qiang Liu Shu Wu Jeffrey Xu Yu Liang Wang 243 9 0 02 Sep 2024
Pre-training with Fractional Denoising to Enhance Molecular Property Prediction Yuyan Ni Shikun Feng Xin Hong Yuancheng Sun Wei-Ying Ma Zhiming Ma Qiwei Ye Yanyan Lan AI4CE 183 26 0 14 Jul 2024
Evaluating representation learning on the protein structure universe Arian R. Jamasb Alex Morehead Chaitanya K. Joshi Zuobai Zhang Kieran Didi ... Charles Harris Jian Tang Jianlin Cheng Pietro Lio Tom L. Blundell SSL 221 22 0 19 Jun 2024
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose Michael Kilgour Mark Tuckerman Jutta Rogal 310 2 0 22 May 2024
UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation LearningInternational Conference on Machine Learning (ICML), 2024 Shikun Feng Yuyan Ni Minghao Li Yanwen Huang Zhiming Ma Wei-Ying Ma Yanyan Lan SSL 230 17 0 15 May 2024
SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation LearningNeural Information Processing Systems (NeurIPS), 2024 Jiying Zhang Zijing Liu Yu Wang Yu-Feng Li DiffM 184 7 0 09 May 2024
Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation Yikun Zhang Geyan Ye Chaohao Yuan Bo Han Long-Kai Huang Jianhua Yao Wei Liu Yu Rong 246 3 0 23 Apr 2024
Molecular relaxation by reverse diffusion with time step prediction Khaled Kahouli Stefaan S. P. Hessmann Klaus-Robert Muller Shinichi Nakajima Stefan Gugler Niklas W. A. Gebauer DiffM 191 6 0 16 Apr 2024
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields Yi-Lun Liao Tess E. Smidt Abhishek Das DiffM AI4CE 139 19 0 14 Mar 2024
ESM All-Atom: Multi-scale Protein Language Model for Unified Molecular Modeling Kangjie Zheng Siyu Long Tianyu Lu Junwei Yang Xinyu Dai Ming Zhang Zaiqing Nie Wei-Ying Ma Hao Zhou 433 14 0 05 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 541 47 0 01 Mar 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 240 0 0 24 Feb 2024
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning Rui Jiao Xiangzhe Kong Ziyang Yu Wenbing Huang Fangyuan Ren Wenjuan Tan Wenbing Huang Yang Liu 210 4 0 20 Feb 2024
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic SurveyBig Data Mining and Analytics (BDMA), 2024 Taojie Kuang Pengfei Liu Zhixiang Ren AI4CE 212 11 0 11 Feb 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J Zaki D. Subramanian ViT 305 14 0 07 Feb 2024
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text PromptsAAAI Conference on Artificial Intelligence (AAAI), 2024 Haoqiang Guo Sendong Zhao Hao Wang Yanrui Du Bing Qin AI4CE 207 13 0 21 Jan 2024
Pre-training of Molecular GNNs via Conditional Boltzmann Generator Daiki Koge N. Ono Shigehiko Kanaya AI4CE 200 0 0 20 Dec 2023
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion Weitao Du Jiujiu Chen Xuecang Zhang Zhiming Ma Shengchao Liu DiffM 205 11 0 06 Dec 2023
Protein-ligand binding representation learning from fine-grained interactions Shikun Feng Minghao Li Yinjun Jia Wei-Ying Ma Yanyan Lan SSL AI4CE 169 16 0 09 Nov 2023
Sliced Denoising: A Physics-Informed Molecular Pre-Training MethodInternational Conference on Learning Representations (ICLR), 2023 Yuyan Ni Shikun Feng Wei-Ying Ma Zhiming Ma Yanyan Lan DiffM AI4CE 209 17 0 03 Nov 2023
Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure CalculationsChemical Science (Chem. Sci.), 2023 D. Rothchild Andrew S. Rosen Eric Taw Connie Robinson Joseph E. Gonzalez Aditi S. Krishnapriyan DiffM 132 2 0 02 Nov 2023
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property PredictionInternational Conference on Learning Representations (ICLR), 2023 Nima Shoghi Adeesh Kolluru John R. Kitchin Zachary W. Ulissi C. L. Zitnick Brandon M. Wood AI4CE 272 50 0 25 Oct 2023
ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings AlignmentInternational Conference on Learning Representations (ICLR), 2023 Bowen Gao Yinjun Jia Yuanle Mo Yuyan Ni Wei-Ying Ma Zhiming Ma Yanyan Lan 269 12 0 11 Oct 2023
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task DatasetsInternational Conference on Learning Representations (ICLR), 2023 Dominique Beaini Shenyang Huang Joao Alex Cunha Zhiyi Li Gabriela Moisescu-Pareja ... Thérence Bois Andrew Fitzgibbon Bla.zej Banaszewski Chad Martin Dominic Masters AI4CE 238 36 0 06 Oct 2023
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal DistillationAAAI Conference on Artificial Intelligence (AAAI), 2023 Sungjun Cho Dae-Woong Jeong Sung Moon Ko Jinwoo Kim Sehui Han Seunghoon Hong Honglak Lee Moontae Lee AI4CE DiffM 171 1 0 08 Sep 2023
Fractional Denoising for 3D Molecular Pre-trainingInternational Conference on Machine Learning (ICML), 2023 Shi Feng Yuyan Ni Yanyan Lan Zhiming Ma Wei-Ying Ma DiffM AI4CE 309 39 0 20 Jul 2023
Multimodal Molecular Pretraining via Modality BlendingInternational Conference on Learning Representations (ICLR), 2023 Qiying Yu Yudi Zhang Yuyan Ni Shi Feng Yanyan Lan Hao Zhou Jingjing Liu 192 21 0 12 Jul 2023
DomainStudio: Fine-Tuning Diffusion Models for Domain-Driven Image Generation using Limited DataInternational Journal of Computer Vision (IJCV), 2023 Jin Zhu Huimin Ma Jiansheng Chen Jian Yuan DiffM 406 18 0 25 Jun 2023
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsNeural Information Processing Systems (NeurIPS), 2023 Shengchao Liu Weitao Du Yanjing Li Zhuoxinran Li Zhiling Zheng ... Anima Anandkumar C. Borgs J. Chayes Hongyu Guo Jian Tang AI4CE 212 37 0 15 Jun 2023
A Crystal-Specific Pre-Training Framework for Crystal Material Property Prediction Haomin Yu Yanru Song Jilin Hu Chenjuan Guo B. Yang AI4CE 247 4 0 08 Jun 2023
DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain PackingNeural Information Processing Systems (NeurIPS), 2023 Yang Zhang Zuobai Zhang Bozitao Zhong Sanchit Misra Jian Tang DiffM 284 42 0 01 Jun 2023
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot LearningbioRxiv (bioRxiv), 2023 Haiteng Zhao Shengchao Liu Chang Ma Hannan Xu Jie Fu Zhihong Deng Lingpeng Kong Qi Liu 289 78 0 28 May 2023
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal PretrainingInternational Conference on Machine Learning (ICML), 2023 Shengchao Liu Weitao Du Zhiming Ma Hongyu Guo Jian Tang 254 39 0 28 May 2023
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoisingNeural Information Processing Systems (NeurIPS), 2023 Hyeonsu Kim Jeheon Woo Seonghwan Kim Seokhyun Moon Jun Hyeong Kim Woo Youn Kim AI4CE 323 7 0 28 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural PotentialsJournal of Chemical Theory and Computation (JCTC), 2023 Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 306 24 0 03 Mar 2023
A Text-guided Protein Design Framework Shengchao Liu Yanjing Li Zhuoxinran Li A. Gitter Yutao Zhu ... Arvind Ramanathan Chaowei Xiao Jian Tang Hongyu Guo Anima Anandkumar 372 85 0 09 Feb 2023
Pre-Training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory PredictionNeural Information Processing Systems (NeurIPS), 2023 Zuobai Zhang Minghao Xu A. Lozano Vijil Chenthamarakshan Payel Das Jian Tang DiffM 193 27 0 28 Jan 2023

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Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching

International Conference on Learning Representations (ICLR), 2022

27 June 2022

Shengchao Liu

Hongyu Guo

Jian Tang

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Papers citing "Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching"

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Title
Learning 3D Anisotropic Noise Distributions Improves Molecular Force Field Modeling Xixian Liu Rui Jiao Zhiyuan Liu Y. Liu Yang Liu Ziheng Lu Wenbing Huang Yang-ting Zhang Yixin Cao DiffM AI4CE 67 0 0 25 Oct 2025
3D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding Chang Wu Zhiyuan Liu Wen Shu Liang Wang Yanchen Luo Wenqiang Lei Yatao Bian Junfeng Fang Xiang Wang 92 0 0 19 Oct 2025
MolGA: Molecular Graph Adaptation with Pre-trained 2D Graph Encoder Xingtong Yu Chang Zhou Xinming Zhang Yuan Fang AI4CE 80 0 0 08 Oct 2025
The Algebra of Meaning: Why Machines Need Montague More Than Moore's Law Cheonkam Jeong Sungdo Kim Jewoo Park 64 0 0 08 Oct 2025
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining Shaoheng Yan Zian Li Muhan Zhang AI4CE 190 2 0 16 Jun 2025
Multi-Modal Molecular Representation Learning via Structure AwarenessIEEE Transactions on Image Processing (IEEE TIP), 2025 Rong Yin Ruyue Liu Xiaoshuai Hao Xingrui Zhou Wenshu Fan Can Ma Weiping Wang 242 0 0 09 May 2025
Flow Along the K-Amplitude for Generative Modeling Weitao Du Shuning Chang Jiasheng Tang Yu Rong F. Wang Shengchao Liu 193 0 0 27 Apr 2025
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy SpectraInternational Conference on Learning Representations (ICLR), 2025 Liang Wang Shaozhen Liu Yu Rong Deli Zhao Sihan Yang Shu Wu Shu Wu MedIm 300 9 0 22 Feb 2025
Equivariant Masked Position Prediction for Efficient Molecular RepresentationInternational Conference on Learning Representations (ICLR), 2025 Junyi An Chao Qu Yun-Fei Shi XinHao Liu Qianwei Tang Fenglei Cao Yuan Qi 236 1 0 12 Feb 2025
GeomCLIP: Contrastive Geometry-Text Pre-training for MoleculesIEEE International Conference on Bioinformatics and Biomedicine (BIBM), 2024 Teng Xiao Chao Cui Huaisheng Zhu V. Honavar AI4CE CLIP 345 3 0 16 Nov 2024
Two-Stage Pretraining for Molecular Property Prediction in the Wild Kevin Tirta Wijaya Minghao Guo Michael Sun Hans-Peter Seidel Wojciech Matusik Vahid Babaei AI4CE 261 0 0 05 Nov 2024
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot TransferInternational Conference on Learning Representations (ICLR), 2024 Zihan Pengmei Zhengyuan Shen Zichen Wang Marcus Collins Huzefa Rangwala AI4CE 147 5 0 29 Oct 2024
Geometric Representation Condition Improves Equivariant Molecule Generation Zian Li Cai Zhou Xiyuan Wang Xingang Peng Muhan Zhang 415 6 0 04 Oct 2024
Beyond Efficiency: Molecular Data Pruning for Enhanced GeneralizationNeural Information Processing Systems (NeurIPS), 2024 Dingshuo Chen Zhixun Li Yuyan Ni Guibin Zhang Ding Wang Qiang Liu Shu Wu Jeffrey Xu Yu Liang Wang 243 9 0 02 Sep 2024
Pre-training with Fractional Denoising to Enhance Molecular Property Prediction Yuyan Ni Shikun Feng Xin Hong Yuancheng Sun Wei-Ying Ma Zhiming Ma Qiwei Ye Yanyan Lan AI4CE 183 26 0 14 Jul 2024
Evaluating representation learning on the protein structure universe Arian R. Jamasb Alex Morehead Chaitanya K. Joshi Zuobai Zhang Kieran Didi ... Charles Harris Jian Tang Jianlin Cheng Pietro Lio Tom L. Blundell SSL 221 22 0 19 Jun 2024
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose Michael Kilgour Mark Tuckerman Jutta Rogal 310 2 0 22 May 2024
UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation LearningInternational Conference on Machine Learning (ICML), 2024 Shikun Feng Yuyan Ni Minghao Li Yanwen Huang Zhiming Ma Wei-Ying Ma Yanyan Lan SSL 230 17 0 15 May 2024
SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation LearningNeural Information Processing Systems (NeurIPS), 2024 Jiying Zhang Zijing Liu Yu Wang Yu-Feng Li DiffM 184 7 0 09 May 2024
Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation Yikun Zhang Geyan Ye Chaohao Yuan Bo Han Long-Kai Huang Jianhua Yao Wei Liu Yu Rong 246 3 0 23 Apr 2024
Molecular relaxation by reverse diffusion with time step prediction Khaled Kahouli Stefaan S. P. Hessmann Klaus-Robert Muller Shinichi Nakajima Stefan Gugler Niklas W. A. Gebauer DiffM 191 6 0 16 Apr 2024
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields Yi-Lun Liao Tess E. Smidt Abhishek Das DiffM AI4CE 139 19 0 14 Mar 2024
ESM All-Atom: Multi-scale Protein Language Model for Unified Molecular Modeling Kangjie Zheng Siyu Long Tianyu Lu Junwei Yang Xinyu Dai Ming Zhang Zaiqing Nie Wei-Ying Ma Hao Zhou 433 14 0 05 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 541 47 0 01 Mar 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 240 0 0 24 Feb 2024
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning Rui Jiao Xiangzhe Kong Ziyang Yu Wenbing Huang Fangyuan Ren Wenjuan Tan Wenbing Huang Yang Liu 210 4 0 20 Feb 2024
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic SurveyBig Data Mining and Analytics (BDMA), 2024 Taojie Kuang Pengfei Liu Zhixiang Ren AI4CE 212 11 0 11 Feb 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J Zaki D. Subramanian ViT 305 14 0 07 Feb 2024
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text PromptsAAAI Conference on Artificial Intelligence (AAAI), 2024 Haoqiang Guo Sendong Zhao Hao Wang Yanrui Du Bing Qin AI4CE 207 13 0 21 Jan 2024
Pre-training of Molecular GNNs via Conditional Boltzmann Generator Daiki Koge N. Ono Shigehiko Kanaya AI4CE 200 0 0 20 Dec 2023
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion Weitao Du Jiujiu Chen Xuecang Zhang Zhiming Ma Shengchao Liu DiffM 205 11 0 06 Dec 2023
Protein-ligand binding representation learning from fine-grained interactions Shikun Feng Minghao Li Yinjun Jia Wei-Ying Ma Yanyan Lan SSL AI4CE 169 16 0 09 Nov 2023
Sliced Denoising: A Physics-Informed Molecular Pre-Training MethodInternational Conference on Learning Representations (ICLR), 2023 Yuyan Ni Shikun Feng Wei-Ying Ma Zhiming Ma Yanyan Lan DiffM AI4CE 209 17 0 03 Nov 2023
Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure CalculationsChemical Science (Chem. Sci.), 2023 D. Rothchild Andrew S. Rosen Eric Taw Connie Robinson Joseph E. Gonzalez Aditi S. Krishnapriyan DiffM 132 2 0 02 Nov 2023
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property PredictionInternational Conference on Learning Representations (ICLR), 2023 Nima Shoghi Adeesh Kolluru John R. Kitchin Zachary W. Ulissi C. L. Zitnick Brandon M. Wood AI4CE 272 50 0 25 Oct 2023
ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings AlignmentInternational Conference on Learning Representations (ICLR), 2023 Bowen Gao Yinjun Jia Yuanle Mo Yuyan Ni Wei-Ying Ma Zhiming Ma Yanyan Lan 269 12 0 11 Oct 2023
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task DatasetsInternational Conference on Learning Representations (ICLR), 2023 Dominique Beaini Shenyang Huang Joao Alex Cunha Zhiyi Li Gabriela Moisescu-Pareja ... Thérence Bois Andrew Fitzgibbon Bla.zej Banaszewski Chad Martin Dominic Masters AI4CE 238 36 0 06 Oct 2023
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal DistillationAAAI Conference on Artificial Intelligence (AAAI), 2023 Sungjun Cho Dae-Woong Jeong Sung Moon Ko Jinwoo Kim Sehui Han Seunghoon Hong Honglak Lee Moontae Lee AI4CE DiffM 171 1 0 08 Sep 2023
Fractional Denoising for 3D Molecular Pre-trainingInternational Conference on Machine Learning (ICML), 2023 Shi Feng Yuyan Ni Yanyan Lan Zhiming Ma Wei-Ying Ma DiffM AI4CE 309 39 0 20 Jul 2023
Multimodal Molecular Pretraining via Modality BlendingInternational Conference on Learning Representations (ICLR), 2023 Qiying Yu Yudi Zhang Yuyan Ni Shi Feng Yanyan Lan Hao Zhou Jingjing Liu 192 21 0 12 Jul 2023
DomainStudio: Fine-Tuning Diffusion Models for Domain-Driven Image Generation using Limited DataInternational Journal of Computer Vision (IJCV), 2023 Jin Zhu Huimin Ma Jiansheng Chen Jian Yuan DiffM 406 18 0 25 Jun 2023
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsNeural Information Processing Systems (NeurIPS), 2023 Shengchao Liu Weitao Du Yanjing Li Zhuoxinran Li Zhiling Zheng ... Anima Anandkumar C. Borgs J. Chayes Hongyu Guo Jian Tang AI4CE 212 37 0 15 Jun 2023
A Crystal-Specific Pre-Training Framework for Crystal Material Property Prediction Haomin Yu Yanru Song Jilin Hu Chenjuan Guo B. Yang AI4CE 247 4 0 08 Jun 2023
DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain PackingNeural Information Processing Systems (NeurIPS), 2023 Yang Zhang Zuobai Zhang Bozitao Zhong Sanchit Misra Jian Tang DiffM 284 42 0 01 Jun 2023
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot LearningbioRxiv (bioRxiv), 2023 Haiteng Zhao Shengchao Liu Chang Ma Hannan Xu Jie Fu Zhihong Deng Lingpeng Kong Qi Liu 289 78 0 28 May 2023
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal PretrainingInternational Conference on Machine Learning (ICML), 2023 Shengchao Liu Weitao Du Zhiming Ma Hongyu Guo Jian Tang 254 39 0 28 May 2023
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoisingNeural Information Processing Systems (NeurIPS), 2023 Hyeonsu Kim Jeheon Woo Seonghwan Kim Seokhyun Moon Jun Hyeong Kim Woo Youn Kim AI4CE 323 7 0 28 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural PotentialsJournal of Chemical Theory and Computation (JCTC), 2023 Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 306 24 0 03 Mar 2023
A Text-guided Protein Design Framework Shengchao Liu Yanjing Li Zhuoxinran Li A. Gitter Yutao Zhu ... Arvind Ramanathan Chaowei Xiao Jian Tang Hongyu Guo Anima Anandkumar 372 85 0 09 Feb 2023
Pre-Training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory PredictionNeural Information Processing Systems (NeurIPS), 2023 Zuobai Zhang Minghao Xu A. Lozano Vijil Chenthamarakshan Payel Das Jian Tang DiffM 193 27 0 28 Jan 2023

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