LiangYan3612/NucleusDiff

Molexar-10M Base is the unconditional base model for Molexar, a unified multimodal molecular foundation model for drug design. It is trained as an autoregressive molecular language model over Fragment-SELFIES, a BRICS-fragment molecular language with validity-preserving decoding and…

Molexar-10M Omni is the universal multi-condition model for Molexar, a unified multimodal molecular foundation model for drug design. It starts from fairydance/molexar-10m-base and is supervised fine-tuned to generate Fragment-SELFIES molecules under scalar molecular-property,…

This model is a BERT-like sequence classifier for 221 human protein drug targets, fine-tuned from gbyuvd/chemselfies-base-bertmlm on a dataset derived ChemBL34 (Zdrazil et al. 2023). It predicts potential drug targets using chemical structures represented as SELFIES (Self-Referencing Embedded…

This model is a lightweight model pre-trained on SELFIES (Self-Referencing Embedded Strings) representations of molecules. It is trained on 2.7M unique and valid molecules taken from COCONUTDB and ChemBL34, with 7.3M total generated masked examples.

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Powerful and flexible machine learning platform for drug discovery, providing comprehensive tools for molecular property prediction, generative models, knowledge graph reasoning, and reaction prediction with PyTorch backend (1.5K+ stars)