MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker Joints

Molecular core structures and R-groups are essential concepts in drug development. Integration of these concepts with conventional graph pre-training approaches can promote deeper understanding in molecules. We propose MolPLA, a novel pre-training framework that employs masked graph contrastive learning in understanding the underlying decomposable parts inmolecules that implicate their core structure and peripheral R-groups. Furthermore, we formulate an additional framework that grants MolPLA the ability to help chemists find replaceable R-groups in lead optimization scenarios. Experimental results on molecular property prediction show that MolPLA exhibits predictability comparable to current state-of-the-art models. Qualitative analysis implicate that MolPLA is capable of distinguishing core and R-group sub-structures, identifying decomposable regions in molecules and contributing to lead optimization scenarios by rationally suggesting R-group replacements given various query core templates. The code implementation for MolPLA and its pre-trained model checkpoint is available at https://github.com/dmis-lab/MolPLA

KitchenScale: Learning to predict ingredient quantities from recipe contexts

Determining proper quantities for ingredients is an essential part of cooking practice from the perspective of enriching tastiness and promoting healthiness. We introduce KitchenScale, a fine-tuned Pre-trained Language Model (PLM) that predicts a target ingredient's quantity and measurement unit given its recipe context. To effectively train our KitchenScale model, we formulate an ingredient quantity prediction task that consists of three sub-tasks which are ingredient measurement type classification, unit classification, and quantity regression task. Furthermore, we utilized transfer learning of cooking knowledge from recipe texts to PLMs. We adopted the Discrete Latent Exponent (DExp) method to cope with high variance of numerical scales in recipe corpora. Experiments with our newly constructed dataset and recommendation examples demonstrate KitchenScale's understanding of various recipe contexts and generalizability in predicting ingredient quantities. We implemented a web application for KitchenScale to demonstrate its functionality in recommending ingredient quantities expressed in numerals (e.g., 2) with units (e.g., ounce).

RecipeMind: Guiding Ingredient Choices from Food Pairing to Recipe Completion using Cascaded Set Transformer

We propose a computational approach for recipe ideation, a downstream task that helps users select and gather ingredients for creating dishes. To perform this task, we developed RecipeMind, a food affinity score prediction model that quantifies the suitability of adding an ingredient to set of other ingredients. We constructed a large-scale dataset containing ingredient co-occurrence based scores to train and evaluate RecipeMind on food affinity score prediction. Deployed in recipe ideation, RecipeMind helps the user expand an initial set of ingredients by suggesting additional ingredients. Experiments and qualitative analysis show RecipeMind's potential in fulfilling its assistive role in cuisine domain.