SaeedLab/MolDeBERTa-base-10M-mtr

Target-Conditioned Molecular Ideation Model for Drug Discovery Research

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…

A 50% magnitude-pruned version of facebook/esm2t1235MUR50D optimized for efficient drug discovery inference on Apple Silicon.

> [!IMPORTANT] > Better using New version of ChemLLM! > AI4Chem/ChemLLM-7B-Chat-1.5-DPO or AI4Chem/ChemLLM-7B-Chat-1.5-SFT

SmileBERTa is a RoBERTa-based language model for chemistry, built on the ChemBERTa architecture and fine-tuned to predict small-molecule fragment SMILES from full small-molecule drug SMILES.

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.