Xi Wang
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Publications

You can also find my articles on my Google Scholar profile.

Conference

2026

2026-02-28 / Publication /ICML 2026

Rooted Absorbed Prefix Trajectory Balance with Submodular Replay for GFlowNet Training

A new training objective and diversity-promoting replay strategy for GFlowNets to address mode collapse in molecular generation.

2025

2025-03-06 / Publication /ICLR DeLTA

AtropDiff: Data-Scarce Atropisomer Generation via Multi-Task Pretrained Classifier-Guided Diffusion

Data-Scarce Atropisomer Generation via Multi-Task Pretrained Classifier-Guided Diffusion

Journal Articles

2025

2025-04-03 / Publication /Journal of Cheminformatics

Clc-db: an open-source online database of chiral ligands and catalysts

An open-source online database of chiral ligands and catalysts for asymmetric synthesis.

2025-02-01 / Publication /Artificial Intelligence Chemistry

Chiralcat: Molecular chirality classification with enhanced spatial representation using learnable queries

Molecular chirality classification with enhanced spatial representation using learnable queries.

2025-01-13 / Publication /Journal of Chemical Information and Modeling

Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor

Automatic extraction of a substrate-aware descriptor for reaction performance prediction in allylic substitution.

2023

2023-02-20 / Publication /SCIENCE CHINA Chemistry

Synergistic Catalysis for Stereocontrol of Prochiral Nucleophiles in Palladium-Catalyzed Asymmetric Allylic Substitution

An extensive summary for the development of prochiral nucleophiles control

2022

2022-08-02 / Publication /Angewandte Chemie

Bimetallic catalysis in stereodivergent synthesis

An extensive summary of applying bimetallic catalysis in stereodivergent synthesis.

Preprint

2025

2025-12-01 / Publication /arXiv

RxnBench: A Multimodal Benchmark for Evaluating Large Language Models on Chemical Reaction Understanding from Scientific Literature

A multimodal benchmark to evaluate LLMs on chemical reaction understanding from scientific literature.

2023

2023-07-12 / Publication /bioRxiv

UNI-RNA: UNIVERSAL PRE-TRAINED MODELS REVOLUTIONIZE RNA RESEARCH

A large-scaled pre-trained language model achieves SOTA performance on RNA donwstream tasks.

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