Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/for...
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Net...
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, IC...
[Analytical Chemistry] Enhanced Structure-Based Prediction of Chiral Stationary Phases for Chroma...
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language M...
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 ...
Robust Molecular Structure Recognition with Image-to-Graph Generation
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICL...
Geometric Latent Diffusion Models for 3D Molecule Generation