Unconditional Molecule Generation

Description from the archive archive 2025-07-28.

Benchmarks archive 2025-07-28

2 leaderboard tables shown for this task, 2 with rows (a “benchmark” on this site is a table with at least one row, as on /sota), ordered by row count. “Best model” is the first row in the archive's own order at snapshot; nothing is re-ranked here and metric direction is not recorded in the archive. PwC's Trend sparklines are not in the archive, so that column is omitted.

Syntology column: samples harvested from the paper's repositories and executed on synthesized fixtures; “ran” is not a correctness claim and does not order the table. A dash means no Syntology record for that paper, not a recorded non-run. Read from the graph 2026-09-24.

Libraries

Not in the archive: the export carries no per-task library table, so there is nothing to show at snapshot 2025-07-28.

Datasets archive 2025-07-28

2 datasets whose archive record lists this task, ordered by the archive's paper count.

Subtasks archive 2025-07-28

No subtask under this task in the archive's task tree.

Most implemented papers archive 2025-07-28

6 shown of 6 papers with code (8 tagged with this task in all), ordered by repositories listed in the archive, not by stars (the archive holds no stars, so PwC's “Social” and “Latest” sorts cannot be reproduced). Papers without a page here are shown as plain text.

• Equivariant Diffusion for Molecule Generation in 3D
  31 Mar 2022 4 repositories listed Syntology ran 7 of 13 samples · 6 unverified · 2 pointer-only (licence)
  This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations.
• Geometric Latent Diffusion Models for 3D Molecule Generation
  2 May 2023 2 repositories listed Syntology ran 4 of 9 samples · 5 unverified
  Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design.
• All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
  5 Mar 2025 1 repository listed Syntology ran 6 of 7 samples · 1 unverified · 7 pointer-only (licence)
  We introduce the All-atom Diffusion Transformer (ADiT), a unified latent diffusion framework for jointly generating both periodic materials and non-periodic molecular systems using the same model: (1) An autoencoder…
• Geometric Representation Condition Improves Equivariant Molecule Generation
  4 Oct 2024 1 repository listed Syntology ran 9 of 13 samples · 4 unverified · 13 pointer-only (licence)
  Compared to directly generating a molecule, the relatively easy-to-generate representation in the first-stage guides the second-stage generation to reach a high-quality molecule in a more goal-oriented and much faster…
• Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation
  27 Nov 2023 1 repository listed Syntology ran 1 of 1 samples · 0 unverified
  We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments.
• MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation
  17 Feb 2023 1 repository listed Syntology ran 2 of 13 samples · 11 unverified
  This work introduces MiDi, a novel diffusion model for jointly generating molecular graphs and their corresponding 3D arrangement of atoms.

Syntology lines on 6 of the papers shown; no Syntology record for the others (a paper without an arXiv id cannot be joined to the graph, and absence from the graph layer is not a recorded non-run). “Ran” means the sample executed on a synthesized fixture, not that the paper's result was reproduced. Read from the graph 2026-09-24.