De Novo Drug Design with Joint Transformers

3 Oct 2023 · Adam Izdebski, Ewelina Weglarz-Tomczak, Ewa Szczurek, Jakub M. Tomczak ·

De novo drug design requires simultaneously generating novel molecules outside of training data and predicting their target properties, making it a hard task for generative models. To address this, we propose Joint Transformer that combines a Transformer decoder, Transformer encoder, and a predictor in a joint generative model with shared weights. We formulate a probabilistic black-box optimization algorithm that employs Joint Transformer to generate novel molecules with improved target properties and outperforms other SMILES-based optimization methods in de novo drug design.

PDF Abstract

Code

Add Remove Mark official

No code implementations yet. Submit your code now

Tasks

Add Remove

Decoder

Datasets

Add Datasets introduced or used in this paper

Results from the Paper

Edit

Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.

Methods

Add Remove

Absolute Position Encodings • Adam • BPE • Dense Connections • Dropout • Label Smoothing • Layer Normalization • Linear Layer • Multi-Head Attention • Position-Wise Feed-Forward Layer • Residual Connection • Scaled Dot-Product Attention • Softmax • Transformer

Edit Social Preview

De Novo Drug Design with Joint Transformers

Code Edit Add Remove Mark official

Tasks Edit Add Remove

Datasets Edit

Results from the Paper Edit

Methods Edit Add Remove

Code

Add Remove Mark official

Tasks

Add Remove

Datasets

Results from the Paper

Edit

Methods

Add Remove