T-Rex: Text-assisted Retrosynthesis Prediction

As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule, which often cannot generalize well to rare reaction types and large molecules. Here, we propose T-Rex, a text-assisted retrosynthesis prediction approach that exploits pre-trained text language models, such as ChatGPT, to assist the generation of reactants. T-Rex first exploits ChatGPT to generate a description for the target molecule and rank candidate reaction centers based both the description and the molecular graph. It then re-ranks these candidates by querying the descriptions for each reactants and examines which group of reactants can best synthesize the target molecule. We observed that T-Rex substantially outperformed graph-based state-of-the-art approaches on two datasets, indicating the effectiveness of considering text information. We further found that T-Rex outperformed the variant that only use ChatGPT-based description without the re-ranking step, demonstrate how our framework outperformed a straightforward integration of ChatGPT and graph information. Collectively, we show that text generated by pre-trained language models can substantially improve retrosynthesis prediction, opening up new avenues for exploiting ChatGPT to advance computational chemistry. And the codes can be found at https://github.com/lauyikfung/T-Rex.

UniRel: Unified Representation and Interaction for Joint Relational Triple Extraction

Relational triple extraction is challenging for its difficulty in capturing rich correlations between entities and relations. Existing works suffer from 1) heterogeneous representations of entities and relations, and 2) heterogeneous modeling of entity-entity interactions and entity-relation interactions. Therefore, the rich correlations are not fully exploited by existing works. In this paper, we propose UniRel to address these challenges. Specifically, we unify the representations of entities and relations by jointly encoding them within a concatenated natural language sequence, and unify the modeling of interactions with a proposed Interaction Map, which is built upon the off-the-shelf self-attention mechanism within any Transformer block. With comprehensive experiments on two popular relational triple extraction datasets, we demonstrate that UniRel is more effective and computationally efficient. The source code is available at https://github.com/wtangdev/UniRel.

Progressive Multi-stage Interactive Training in Mobile Network for Fine-grained Recognition

Fine-grained Visual Classification (FGVC) aims to identify objects from subcategories. It is a very challenging task because of the subtle inter-class differences. Existing research applies large-scale convolutional neural networks or visual transformers as the feature extractor, which is extremely computationally expensive. In fact, real-world scenarios of fine-grained recognition often require a more lightweight mobile network that can be utilized offline. However, the fundamental mobile network feature extraction capability is weaker than large-scale models. In this paper, based on the lightweight MobilenetV2, we propose a Progressive Multi-Stage Interactive training method with a Recursive Mosaic Generator (RMG-PMSI). First, we propose a Recursive Mosaic Generator (RMG) that generates images with different granularities in different phases. Then, the features of different stages pass through a Multi-Stage Interaction (MSI) module, which strengthens and complements the corresponding features of different stages. Finally, using the progressive training (P), the features extracted by the model in different stages can be fully utilized and fused with each other. Experiments on three prestigious fine-grained benchmarks show that RMG-PMSI can significantly improve the performance with good robustness and transferability.

Dilated Fully Convolutional Neural Network for Depth Estimation from a Single Image

Depth prediction plays a key role in understanding a 3D scene. Several techniques have been developed throughout the years, among which Convolutional Neural Network has recently achieved state-of-the-art performance on estimating depth from a single image. However, traditional CNNs suffer from the lower resolution and information loss caused by the pooling layers. And oversized parameters generated from fully connected layers often lead to a exploded memory usage problem. In this paper, we present an advanced Dilated Fully Convolutional Neural Network to address the deficiencies. Taking advantages of the exponential expansion of the receptive field in dilated convolutions, our model can minimize the loss of resolution. It also reduces the amount of parameters significantly by replacing the fully connected layers with the fully convolutional layers. We show experimentally on NYU Depth V2 datasets that the depth prediction obtained from our model is considerably closer to ground truth than that from traditional CNNs techniques.