Xinhai Ye

Zixuan Liu, Kaijie Yu, Chun He et al.

Morphological traits provide important evidence for phylogenetic reconstruction and evolutionary relationship analysis. Recent image-based approaches have introduced deep learning, particularly convolutional models, to derive morphological features from specimen images, but these methods generally rely on single-modality visual representations and do not explicitly incorporate morphological semantics. This study proposes a morphology-aware multimodal alignment framework for insect phylogenetic reconstruction. The framework combines specimen images with curated morphological descriptions by adapting a vision transformer through parameter-efficient fine-tuning and supervised contrastive learning, followed by image-text alignment in a shared latent space. The learned image embeddings are then used as continuous traits for Bayesian phylogenetic reconstruction. On the public Rove-Tree-11 dataset, comparative and ablation experiments across multiple visual backbones and feature adaptation strategies demonstrate that multimodal alignment improves topological agreement with the reference phylogeny. The results indicate that the proposed framework can derive morphology-aware visual traits for computational phylogenetic reconstruction.

Yemin Yu, Luotian Yuan, Ying Wei et al.

Machine learning-assisted retrosynthesis prediction models have been gaining widespread adoption, though their performances oftentimes degrade significantly when deployed in real-world applications embracing out-of-distribution (OOD) molecules or reactions. Despite steady progress on standard benchmarks, our understanding of existing retrosynthesis prediction models under the premise of distribution shifts remains stagnant. To this end, we first formally sort out two types of distribution shifts in retrosynthesis prediction and construct two groups of benchmark datasets. Next, through comprehensive experiments, we systematically compare state-of-the-art retrosynthesis prediction models on the two groups of benchmarks, revealing the limitations of previous in-distribution evaluation and re-examining the advantages of each model. More remarkably, we are motivated by the above empirical insights to propose two model-agnostic techniques that can improve the OOD generalization of arbitrary off-the-shelf retrosynthesis prediction algorithms. Our preliminary experiments show their high potential with an average performance improvement of 4.6%, and the established benchmarks serve as a foothold for further retrosynthesis prediction research towards OOD generalization.