Meng Gao

Xiang Fu, Brandon M. Wood, Luis Barroso-Luque et al.

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

Fenglin Liu, Meng Gao, Tianhao Zhang et al.

Recently, image captioning has aroused great interest in both academic and industrial worlds. Most existing systems are built upon large-scale datasets consisting of image-sentence pairs, which, however, are time-consuming to construct. In addition, even for the most advanced image captioning systems, it is still difficult to realize deep image understanding. In this work, we achieve unpaired image captioning by bridging the vision and the language domains with high-level semantic information. The motivation stems from the fact that the semantic concepts with the same modality can be extracted from both images and descriptions. To further improve the quality of captions generated by the model, we propose the Semantic Relationship Explorer, which explores the relationships between semantic concepts for better understanding of the image. Extensive experiments on MSCOCO dataset show that we can generate desirable captions without paired datasets. Furthermore, the proposed approach boosts five strong baselines under the paired setting, where the most significant improvement in CIDEr score reaches 8%, demonstrating that it is effective and generalizes well to a wide range of models.