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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 303 37

2. DemoDiff DemoDiff Public

   DemoDiff is a diffusion-based molecular foundation model for in-context inverse molecular design.

   Python 12

3. deepevolve deepevolve Public

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

   Python 110 13

4. Llamole Llamole Public

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

   Python 37 1

5. Graph-DiT Graph-DiT Public

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

   Python 101 8

6. GREA GREA Public

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

   Python 47 7