Unconditional Molecule Generation
2개 벤치마크 · 논문 10편 · 이 태스크의 논문 보기 →
Benchmarks
GEOM-DRUGS
QM9
Most implemented
Equivariant Diffusion for Molecule Generation in 3D
Geometric Latent Diffusion Models for 3D Molecule Generation
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Geometric Representation Condition Improves Equivariant Molecule Generation
Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation
Papers
Augmenting Molecular Language Models with Local $n$-gram Memory
Transformer-based language models for SMILES strings suffer from a locality gap: standard character-level tokenization fragments chemically meaningful motifs, forcing models to repeatedly learn local syntax at the expens…
Unconditional Molecule GenerationForward reaction predictionSingle-step retrosynthesisInertialAR: Autoregressive 3D Molecule Generation with Inertial Frames
Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underexplored. The gap stems from two fundament…
Unconditional Molecule GenerationAll-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems - such as molecules and materials - the generative processes are usually highly spec…
AllUnconditional Crystal GenerationUnconditional Molecule GenerationGeometric Representation Condition Improves Equivariant Molecule Generation
Recent advancements in molecular generative models have demonstrated substantial potential in accelerating scientific discovery, particularly in drug design. However, these models often face challenges in generating high…
Drug Designscientific discoveryUnconditional Molecule GenerationSemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching
Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Current approaches, however, often suffer fr…
3D GenerationDrug DesignUnconditional Molecule GenerationSymphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation
We present Symphony, an $E(3)$-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-Sp…
3D geometry3D Molecule GenerationUnconditional Molecule Generation