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Quantum-Inspired Machine Learning for Molecular Docking
Jan 22, 2024
Molecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide spatial range. Traditional docking by searching for possible binding sites and conformations is computationally complex and results poorly under blind docking. Quantum-inspired algorithms combining quantum properties and annealing show great advantages in solving combinatorial optimization problems. Inspired by this, we achieve an improved in blind docking by using quantum-inspired combined with gradients learned by deep learning in the encoded molecular space. Numerical simulation shows that our method outperforms traditional docking algorithms and deep learning-based algorithms over 10\%. Compared to the current state-of-the-art deep learning-based docking algorithm DiffDock, the success rate of Top-1 (RMSD<2) achieves an improvement from 33\% to 35\% in our same setup. In particular, a 6\% improvement is realized in the high-precision region(RMSD<1) on molecules data unseen in DiffDock, which demonstrates the well-generalized of our method.
ReCLIP: Refine Contrastive Language Image Pre-Training with Source Free Domain Adaptation
Aug 04, 2023
Large-scale Pre-Training Vision-Language Model such as CLIP has demonstrated outstanding performance in zero-shot classification, e.g. achieving 76.3% top-1 accuracy on ImageNet without seeing any example, which leads to potential benefits to many tasks that have no labeled data. However, while applying CLIP to a downstream target domain, the presence of visual and text domain gaps and cross-modality misalignment can greatly impact the model performance. To address such challenges, we propose ReCLIP, the first source-free domain adaptation method for vision-language models, which does not require any source data or target labeled data. ReCLIP first learns a projection space to mitigate the misaligned visual-text embeddings and learns pseudo labels, and then deploys cross-modality self-training with the pseudo labels, to update visual and text encoders, refine labels and reduce domain gaps and misalignments iteratively. With extensive experiments, we demonstrate ReCLIP reduces the average error rate of CLIP from 30.17% to 25.06% on 22 image classification benchmarks.
CameraPose: Weakly-Supervised Monocular 3D Human Pose Estimation by Leveraging In-the-wild 2D Annotations
Jan 08, 2023
To improve the generalization of 3D human pose estimators, many existing deep learning based models focus on adding different augmentations to training poses. However, data augmentation techniques are limited to the "seen" pose combinations and hard to infer poses with rare "unseen" joint positions. To address this problem, we present CameraPose, a weakly-supervised framework for 3D human pose estimation from a single image, which can not only be applied on 2D-3D pose pairs but also on 2D alone annotations. By adding a camera parameter branch, any in-the-wild 2D annotations can be fed into our pipeline to boost the training diversity and the 3D poses can be implicitly learned by reprojecting back to 2D. Moreover, CameraPose introduces a refinement network module with confidence-guided loss to further improve the quality of noisy 2D keypoints extracted by 2D pose estimators. Experimental results demonstrate that the CameraPose brings in clear improvements on cross-scenario datasets. Notably, it outperforms the baseline method by 3mm on the most challenging dataset 3DPW. In addition, by combining our proposed refinement network module with existing 3D pose estimators, their performance can be improved in cross-scenario evaluation.