activity
20192023
most citedRetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction

37 citations · 92 across the 8 of their papers we have counts for

collaborators

8 papers

cond-mat.soft2023★ 18 cited

Elasticity-Controlled Jamming Criticality in Soft Composite Solids

Yiqiu Zhao, Haitao Hu, Yulu Huang +6

Soft composite solids are made of inclusions dispersed within soft matrices. They are ubiquitous in nature and form the basis of many biological tissues. In the field of materials…

cs.LG2022★ 10 cited

MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction

Jiahan Liu, Chaochao Yan, Yang Yu +4

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reac…

physics.chem-ph2021★ 37 cited

RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction

Chaochao Yan, Peilin Zhao, Chan Lu +2

The main target of retrosynthesis is to recursively decompose desired molecules into available building blocks. Existing template-based retrosynthesis methods follow a template sel…

cs.LG2020★ 2 cited

Hierarchical Graph Capsule Network

Jinyu Yang, Peilin Zhao, Yu Rong +4

Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in c…

q-bio.QM2020★ 7 cited

RetroXpert: Decompose Retrosynthesis Prediction like a Chemist

Chaochao Yan, Qianggang Ding, Peilin Zhao +4

Retrosynthesis is the process of recursively decomposing target molecules into available building blocks. It plays an important role in solving problems in organic synthesis planni…

cs.CV2020★ 4 cited

Context-Aware Domain Adaptation in Semantic Segmentation

Jinyu Yang, Weizhi An, Chaochao Yan +2

In this paper, we consider the problem of unsupervised domain adaptation in the semantic segmentation. There are two primary issues in this field, i.e., what and how to transfer do…

cs.CV2020★ 11 cited

Label-Driven Reconstruction for Domain Adaptation in Semantic Segmentation

Jinyu Yang, Weizhi An, Sheng Wang +3

Unsupervised domain adaptation enables to alleviate the need for pixel-wise annotation in the semantic segmentation. One of the most common strategies is to translate images from t…

cs.LG2019★ 3 cited

Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation

Chaochao Yan, Sheng Wang, Jinyu Yang +2

Molecule generation is to design new molecules with specific chemical properties and further to optimize the desired chemical properties. Following previous work, we encode molecul…