PinnedLoading

1. torch-moleculetorch-moleculePublic

   torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.

   Python 264 34

2. deepevolvedeepevolvePublic

   DeepEvolve is a research and coding agent for new algorithm discovery in different science domains with Deep Research and AlphaEvolve.

   Python 12 2

3. LlamoleLlamolePublic

   Llamole: Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning

   Python 29 1

4. Graph-DiTGraph-DiTPublic

   The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"

   Python 76 4

5. GREAGREAPublic

   [KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"

   Python 45 6

6. Data-Centric-TransferData-Centric-TransferPublic

   [NeurIPS'23] Source code of "Data-Centric Learning from Unlabeled Graphs with Diffusion Model": A data-centric transfer learning framework with diffusion model on graphs.

   Python 21 2