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Recently, contrastive learning has achieved great results in self-supervised learning, where the main idea is to pull two augmentations of an image (positive pairs) closer compared to other random images (negative pairs). We argue that not all negative images are equally negative. Hence, we introduce a self-supervised learning algorithm where we use a soft similarity for the negative images rather than a binary distinction between positive and negative pairs. We iteratively distill a slowly evolving teacher model to the student model by capturing the similarity of a query image to some random images and transferring that knowledge to the student. Specifically, our method should handle unbalanced and unlabeled data better than existing contrastive learning methods, because the randomly chosen negative set might include many samples that are semantically similar to the query image. In this case, our method labels them as highly similar while standard contrastive methods label them as negatives. Our method achieves comparable results to the state-of-the-art models.
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This content will become publicly available on July 26, 2025
Graph Multi-Similarity Learning for Molecular Property Prediction
Enhancing accurate molecular property predic- tion relies on effective and proficient representa- tion learning. It is crucial to incorporate diverse molecular relationships characterized by multi- similarity (self-similarity and relative similarities) (Wang et al., 2019) between molecules. However, current molecular representation learning meth- ods fall short in exploring multi-similarity and of- ten underestimate the complexity of relationships between molecules. Additionally, previous multi- similarity approaches require the specification of positive and negative pairs to attribute distinct pre- defined weights to different relative similarities, which can introduce potential bias. In this work, we introduce Graph Multi-Similarity Learning for Molecular Property Prediction (GraphMSL) framework, along with a novel approach to for- mulate a generalized multi-similarity metric with- out the need to define positive and negative pairs. In each of the chemical modality spaces (e.g., molecular depiction image, fingerprint, NMR, and SMILES) under consideration, we first de- fine a self-similarity metric (i.e., similarity be- tween an anchor molecule and another molecule), and then transform it into a generalized multi- similarity metric for the anchor through a pair weighting function. GraphMSL validates the effi- cacy of the multi-similarity metric across Molecu- leNet datasets. Furthermore, these metrics of all modalities are integrated into a multimodal multi-similarity metric, which showcases the po- tential to improve the performance. Moreover, the focus of the model can be redirected or cus- tomized by altering the fusion function. Last but not least, GraphMSL proves effective in drug dis- covery evaluations through post-hoc analyses of the learnt representations.
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- Award ID(s):
- 2314156
- PAR ID:
- 10532248
- Publisher / Repository:
- AI4Science Workshop of 41st International Conference on Machine Learning
- Date Published:
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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