Bioinformatics

SaVeNet: A Scalable Vector Network for Enhanced Molecular Representation Learning NeurIPS 2023 TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials NeurIPS 2023 Unsupervised Deep Embedded Fusion Representation of Single-Cell Transcriptomics AAAI 2023 Unsupervised Protein-Ligand Binding Energy Prediction via Neural Euler's Rotation Equation NeurIPS 2023 6DCNN with Roto-Translational Convolution Filters for Volumetric Data Processing AAAI 2022 Amortized Inference for Heterogeneous Reconstruction in Cryo-EM NeurIPS 2022 An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NeurIPS 2022 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures NeurIPS 2022 Bandit Theory and Thompson Sampling-Guided Directed Evolution for Sequence Optimization NeurIPS 2022 CEDe: A collection of expert-curated datasets with atom-level entity annotations for Optical Chemical Structure Recognition NeurIPS 2022 CellTypeGraph: A New Geometric Computer Vision Benchmark CVPR 2022 Chemical-Reaction-Aware Molecule Representation Learning ICLR 2022 Data Augmentation for Compositional Data: Advancing Predictive Models of the Microbiome NeurIPS 2022 Diffusion-based Molecule Generation with Informative Prior Bridges NeurIPS 2022 Equivariant Networks for Crystal Structures NeurIPS 2022 Exploring evolution-aware & -free protein language models as protein function predictors NeurIPS 2022 Findings of the WMT 2022 Biomedical Translation Shared Task: Monolingual Clinical Case Reports EMNLP 2022 GNN-Retro: Retrosynthetic Planning with Graph Neural Networks AAAI 2022 Graph Coloring via Neural Networks for Haplotype Assembly and Viral Quasispecies Reconstruction NeurIPS 2022 Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks NeurIPS 2022 GRASP: Navigating Retrosynthetic Planning with Goal-driven Policy NeurIPS 2022 HuggingMolecules: An Open-Source Library for Transformer-Based Molecular Property Prediction (Student Abstract) AAAI 2022 Independent SE(3)-Equivariant Models for End-to-End Rigid Protein Docking ICLR 2022 Learning Substructure Invariance for Out-of-Distribution Molecular Representations NeurIPS 2022 Modeling Information Change in Science Communication with Semantically Matched Paraphrases EMNLP 2022