| Download | - View author's version: Molecular geometry pretraining with SE(3)-invariant denoising distance matching (PDF, 2.2 MiB)
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| Author | Search for: Liu, Shengchao; Search for: Guo, Hongyu1; Search for: Tang, Jian |
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| Affiliation | - National Research Council of Canada. Digital Technologies
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| Format | Text, Article |
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| Conference | Eleventh International Conference on Learning Representations (ICLR) 2023, May 1-5, 2023, Kigali, Rwanda [Hybrid] |
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| Physical description | 27 p. |
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| Subject | molecule; pretraining; representation; geometry; denoising score matching |
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| Abstract | Molecular representation pretraining is critical in various applications for drug and material discovery due to the limited number of labeled molecules, and most existing work focuses on pretraining on 2D molecular graphs. However, the power of pretraining on 3D geometric structures has been less explored. This is owing to the difficulty of finding a sufficient proxy task that can empower the pretraining to effectively extract essential features from the geometric structures. Motivated by the dynamic nature of 3D molecules, where the continuous motion of a molecule in the 3D Euclidean space forms a smooth potential energy surface, we propose GeoSSL, a 3D coordinate denoising pretraining framework to model such an energy landscape. Further by leveraging an SE(3)-invariant score matching method, we propose GeoSSL-DDM in which the coordinate denoising proxy task is effectively boiled down to denoising the pairwise atomic distances in a molecule. Our comprehensive experiments confirm the effectiveness and robustness of our proposed method. |
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| Publication date | 2023-05-05 |
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| Publisher | The Conference
OpenReview |
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| Language | English |
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| Peer reviewed | Yes |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | ab800d88-7e47-4470-b78d-43446b99a020 |
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| Record created | 2023-08-11 |
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| Record modified | 2023-08-14 |
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