Smoothing Dark Areas in Molecular Latent Diffusion
A topology-optimized VAE that creates smoother, more chemically valid latent spaces for 3D molecular diffusion.
Research archive
Publications
Research on generative models, spanning LLM post-training, diffusion models for drug discovery, and foundation models for RNA, proteins, and antibodies.
RxnBench: A Multimodal Benchmark for Evaluating Large Language Models on Chemical Reaction Understanding from the Scientific Literature
A multimodal benchmark for evaluating how well language models understand chemical reactions in scientific literature.
Rooted Absorbed Prefix Trajectory Balance with Submodular Replay for GFlowNet Training
A new trajectory-balance objective and diversity-promoting replay strategy for stable GFlowNet training.
3DCS: Datasets and Benchmark for Evaluating Conformational Sensitivity in Molecular Representations
A benchmark for evaluating whether molecular representations preserve geometry, chirality, and conformational energy.
ChiralCat: Molecular Chirality Classification with Enhanced Spatial Representation Using Learnable Queries
A spatial representation method for molecular chirality classification using learnable queries.
CLC-DB: An Open-Source Online Database of Chiral Ligands and Catalysts
An expert-curated, open database of chiral ligands and catalysts for asymmetric synthesis and data-driven research.
AtropDiff: Data-Scarce Atropisomer Generation via Multi-Task Pretrained Classifier-Guided Diffusion
Classifier-guided diffusion for controllable atropisomer generation in data-scarce regimes.
Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor
A substrate-aware descriptor that improves reaction-performance prediction while preserving interpretability.
Uni-RNA: Universal Pre-Trained Models Revolutionize RNA Research
Large-scale RNA pretraining that captures evolutionary and structural information for downstream prediction.
Synergistic Catalysis for Stereocontrol of Prochiral Nucleophiles in Palladium-Catalyzed Asymmetric Allylic Substitution
A review of synergistic strategies for stereocontrol in palladium-catalyzed asymmetric allylic substitution.
Bimetallic Catalysis in Stereodivergent Synthesis
A review of bimetallic catalytic systems for stereodivergent synthesis across major reaction classes.