Papers
Topics
Authors
Recent
Assistant
AI Research Assistant
Well-researched responses based on relevant abstracts and paper content.
Custom Instructions Pro
Preferences or requirements that you'd like Emergent Mind to consider when generating responses.
Gemini 2.5 Flash
Gemini 2.5 Flash 171 tok/s
Gemini 2.5 Pro 41 tok/s Pro
GPT-5 Medium 28 tok/s Pro
GPT-5 High 31 tok/s Pro
GPT-4o 92 tok/s Pro
Kimi K2 202 tok/s Pro
GPT OSS 120B 435 tok/s Pro
Claude Sonnet 4.5 35 tok/s Pro
2000 character limit reached

PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction (2211.01978v1)

Published 18 Oct 2022 in q-bio.BM, cs.AI, and cs.LG

Abstract: Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic relations between molecular properties which can be utilized to improve the performances of corresponding prediction tasks. In this paper, we propose a new approach, namely Physics properties Enhanced Molecular Property prediction (PEMP), to utilize relations between molecular properties revealed by previous physics theory and physical chemistry studies. Specifically, we enhance the training of the chemical and physiological property predictors with related physics property prediction tasks. We design two different methods for PEMP, respectively based on multi-task learning and transfer learning. Both methods include a model-agnostic molecule representation module and a property prediction module. In our implementation, we adopt both the state-of-the-art molecule embedding models under the supervised learning paradigm and the pretraining paradigm as the molecule representation module of PEMP, respectively. Experimental results on public benchmark MoleculeNet show that the proposed methods have the ability to outperform corresponding state-of-the-art models.

Citations (7)

Summary

We haven't generated a summary for this paper yet.

Lightbulb Streamline Icon: https://streamlinehq.com

Continue Learning

We haven't generated follow-up questions for this paper yet.

List To Do Tasks Checklist Streamline Icon: https://streamlinehq.com

Collections

Sign up for free to add this paper to one or more collections.