CrystalX: Ultra-Precision Crystal Structure Resolution and Error Correction Using Deep Learning

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of the intricacies of the accompanying software, posing a significant challenge in meeting the rigorous daily demands. For the first time, we confront this challenge head-on by harnessing the power of deep learning for ultra-precise structural analysis at the full-atom level. To validate the performance of the model, named CrystalX, we employed a vast dataset comprising over 50,000 X-ray diffraction measurements derived from authentic experiments, demonstrating performance that is commensurate with human experts and adept at deciphering intricate geometric patterns. Remarkably, CrystalX revealed that even peer-reviewed publications can harbor errors that are stealthy to human scrutiny, yet CrystalX adeptly rectifies them. This deep learning model revolutionizes the time frame for crystal structure analysis, slashing it down to seconds. It has already been successfully applied in the structure analysis of newly discovered compounds in the latest research without human intervention. Overall, CrystalX marks the beginning of a new era in automating routine structural analysis within self-driving laboratories.

Provable Contrastive Continual Learning

Continual learning requires learning incremental tasks with dynamic data distributions. So far, it has been observed that employing a combination of contrastive loss and distillation loss for training in continual learning yields strong performance. To the best of our knowledge, however, this contrastive continual learning framework lacks convincing theoretical explanations. In this work, we fill this gap by establishing theoretical performance guarantees, which reveal how the performance of the model is bounded by training losses of previous tasks in the contrastive continual learning framework. Our theoretical explanations further support the idea that pre-training can benefit continual learning. Inspired by our theoretical analysis of these guarantees, we propose a novel contrastive continual learning algorithm called CILA, which uses adaptive distillation coefficients for different tasks. These distillation coefficients are easily computed by the ratio between average distillation losses and average contrastive losses from previous tasks. Our method shows great improvement on standard benchmarks and achieves new state-of-the-art performance.

Efficient Few-Shot Clinical Task Adaptation with Large Language Models

Few-shot learning has been studied to adapt models to tasks with very few samples. It holds profound significance, particularly in clinical tasks, due to the high annotation cost of medical images. Several works have explored few-shot learning on medical images, yet they still require a large number of medical images for pre-training models to gain domain-specific priors. Vision foundation models recently have achieved remarkable success in natural images. Hence, adapting rapidly advancing vision foundation models from natural images to few-shot clinical tasks holds great promise. MedFMC has recently organized a challenge to shed more light on this topic at NeurIPS 2023. In this work, we present our challenge solution. We observe that a simple variant of fine-tuning with partial freezing shows remarkable performance. Empirical evidence demonstrates that this approach could outperform various common fine-tuning methods under limited sample sizes. Additionally, we explore enhanced utilization of semantic supervision to boost performance. We propose a novel approach that contextualizes labels via large language models (LLMs). Our findings reveal that the context generated by LLMs significantly enhances the discrimination of semantic embeddings for similar categories, resulting in a notable performance improvement of 3%-5% in 1-shot settings compared to commonly employed one-hot labels and other semantic supervision methods. Our solution secures the 1st place in the MedFMC challenge.

OTMatch: Improving Semi-Supervised Learning with Optimal Transport

Semi-supervised learning has made remarkable strides by effectively utilizing a limited amount of labeled data while capitalizing on the abundant information present in unlabeled data. However, current algorithms often prioritize aligning image predictions with specific classes generated through self-training techniques, thereby neglecting the inherent relationships that exist within these classes. In this paper, we present a new approach called OTMatch, which leverages semantic relationships among classes by employing an optimal transport loss function. By utilizing optimal transport, our proposed method consistently outperforms established state-of-the-art methods. Notably, we observed a substantial improvement of a certain percentage in accuracy compared to the current state-of-the-art method, FreeMatch. OTMatch achieves 3.18%, 3.46%, and 1.28% error rate reduction over FreeMatch on CIFAR-10 with 1 label per class, STL-10 with 4 labels per class, and ImageNet with 100 labels per class, respectively. This demonstrates the effectiveness and superiority of our approach in harnessing semantic relationships to enhance learning performance in a semi-supervised setting.

DiffKendall: A Novel Approach for Few-Shot Learning with Differentiable Kendall's Rank Correlation

Few-shot learning aims to adapt models trained on the base dataset to novel tasks where the categories are not seen by the model before. This often leads to a relatively uniform distribution of feature values across channels on novel classes, posing challenges in determining channel importance for novel tasks. Standard few-shot learning methods employ geometric similarity metrics such as cosine similarity and negative Euclidean distance to gauge the semantic relatedness between two features. However, features with high geometric similarities may carry distinct semantics, especially in the context of few-shot learning. In this paper, we demonstrate that the importance ranking of feature channels is a more reliable indicator for few-shot learning than geometric similarity metrics. We observe that replacing the geometric similarity metric with Kendall's rank correlation only during inference is able to improve the performance of few-shot learning across a wide range of datasets with different domains. Furthermore, we propose a carefully designed differentiable loss for meta-training to address the non-differentiability issue of Kendall's rank correlation. Extensive experiments demonstrate that the proposed rank-correlation-based approach substantially enhances few-shot learning performance.