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1. torch-molecule torch-molecule Public

   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 245 29

2. deepevolve deepevolve Public

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

   Python 10 1

3. Llamole Llamole Public

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

   Python 28 1

4. Graph-DiT Graph-DiT Public

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

   Python 74 4

5. GREA GREA Public

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

   Python 45 6

6. Data-Centric-Transfer Data-Centric-Transfer Public

   [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