Title
GFT: Graph Foundation Model with Transferable Tree Vocabulary Zehong Wang Zheyuan Zhang Nitesh V. Chawla Chuxu Zhang Yanfang Ye 41 9 0 09 Nov 2024
Structure Language Models for Protein Conformation Generation Jiarui Lu Xiaoyin Chen Stephen Zhewen Lu Chence Shi Hongyu Guo Yoshua Bengio J. Tang DiffM 39 2 0 24 Oct 2024
Generative Modeling of Molecular Dynamics Trajectories Bowen Jing Hannes Stärk Tommi Jaakkola Bonnie Berger AI4CE 39 14 0 26 Sep 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 47 4 0 07 May 2024
Space Group Informed Transformer for Crystalline Materials Generation Zhendong Cao Xiaoshan Luo Jianwei Lv Lei Wang AI4CE 39 16 0 23 Mar 2024
Protein Conformation Generation via Force-Guided SE(3) Diffusion Models Yan Wang Lihao Wang Yuning Shen Yiqun Wang Huizhuo Yuan Yue Wu Quanquan Gu DiffM 29 25 0 21 Mar 2024
Understanding and Improving Training-free Loss-based Diffusion Guidance Yifei Shen Xinyang Jiang Yezhen Wang Yifan Yang Dongqi Han Dongsheng Li FaML 26 6 0 19 Mar 2024
Artificial Intelligence for Complex Network: Potential, Methodology and Application Jingtao Ding Chang Liu Y. Zheng Yunke Zhang Zihan Yu ... Hongyi Chen J. Piao Huandong Wang Jiazhen Liu Yong Li AI4CE 26 10 0 23 Feb 2024
Fusing Neural and Physical: Augment Protein Conformation Sampling with Tractable Simulations Jiarui Lu Zuobai Zhang Bozitao Zhong Chence Shi Jian Tang AI4CE 38 1 0 16 Feb 2024
AlphaFold Meets Flow Matching for Generating Protein Ensembles Bowen Jing Bonnie Berger Tommi Jaakkola AI4CE 20 92 0 07 Feb 2024
Position: Graph Foundation Models are Already Here Haitao Mao Zhikai Chen Wenzhuo Tang Jianan Zhao Yao Ma Tong Zhao Neil Shah Mikhail Galkin Jiliang Tang AI4CE 61 26 0 03 Feb 2024
Generative Model for Constructing Reaction Path from Initial to Final States Akihide Hayashi So Takamoto Ju Li Daisuke Okanohara 28 1 0 19 Jan 2024
Energy based diffusion generator for efficient sampling of Boltzmann distributions Yan Wang Ling Guo Hao Wu Tao Zhou DiffM 36 3 0 04 Jan 2024
Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models H. Kwon Tim Hsu Wenyu Sun Wonseok Jeong Fikret Aydin ... Xiao Chen Matthew R. Carbone Deyu Lu Fei Zhou Tuan Anh Pham DiffM 30 9 0 09 Dec 2023
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction Nima Shoghi Adeesh Kolluru John R. Kitchin Zachary W. Ulissi C. L. Zitnick Brandon M. Wood AI4CE 24 32 0 25 Oct 2023
Towards equilibrium molecular conformation generation with GFlowNets Alexandra Volokhova Michal Koziarski Alex Hernández-García Cheng-Hao Liu Santiago Miret Pablo Lemos Luca Thiede Zichao Yan Alán Aspuru-Guzik Yoshua Bengio 32 9 0 20 Oct 2023
Crystal-GFN: sampling crystals with desirable properties and constraints Mila AI4Science Alex Hernandez-Garcia Alexandre Duval Alexandra Volokhova Yoshua Bengio Divya Sharma P. Carrier Yasmine Benabed Michal Koziarski Victor Schmidt 141 18 0 07 Oct 2023
Towards Foundation Models for Knowledge Graph Reasoning Mikhail Galkin Xinyu Yuan Hesham Mostafa Jian Tang Zhaocheng Zhu VLM ReLM 36 36 0 06 Oct 2023
SE(3)-Stochastic Flow Matching for Protein Backbone Generation A. Bose Tara Akhound-Sadegh Guillaume Huguet Kilian Fatras Jarrid Rector-Brooks Cheng-Hao Liu A. Nica Maksym Korablyov Michael M. Bronstein Alexander Tong DiffM 47 74 0 03 Oct 2023
Score dynamics: scaling molecular dynamics with picoseconds timestep via conditional diffusion model Tim Hsu Babak Sadigh Vasily V. Bulatov Fei Zhou 28 11 0 02 Oct 2023
Mixup-Augmented Meta-Learning for Sample-Efficient Fine-Tuning of Protein Simulators Jingbang Chen Yian Wang Xingwei Qu Shuangjia Zheng Yao-Chun Yang Hao Dong Jie Fu 23 0 0 29 Aug 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 139 410 0 04 Oct 2022
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 232 503 0 20 Oct 2020