- Machine Learning for Chemistry🔍
- Combining Machine Learning and Computational Chemistry for ...🔍
- Best practices in machine learning for chemistry🔍
- Open|Source Machine Learning in Computational Chemistry🔍
- Exploring machine learning in chemistry🔍
- Machine Learning in Chemistry🔍
- Computation and Machine Learning for Chemistry🔍
- PythiaCHEM 🔍
Machine Learning for Chemistry
Machine Learning for Chemistry: Basics and Applications
This review introduces the basic constituents of ML, including databases, features, and algorithms, and highlights a few important achievements in chemistry
Combining Machine Learning and Computational Chemistry for ...
Computational chemistry and machine learning can be used together to provide insightful (and useful) predictions in molecular and materials modeling, ...
Best practices in machine learning for chemistry - Nature
Statistical tools based on machine learning are becoming integrated into chemistry research workflows. We discuss the elements necessary to ...
Open-Source Machine Learning in Computational Chemistry
In this Perspective, we surveyed 179 open-source software projects, with corresponding peer-reviewed papers published within the last 5 years.
Exploring machine learning in chemistry: trends and opportunities
An opportunity for growth of machine learning in chemistry. AI and training datasets are being used to solve problems and innovate in scientific institutions ...
Machine Learning in Chemistry: The Future of Discovery - LinkedIn
The application of Artificial Intelligence (AI) in scientific research has been ongoing for decades with notable advancements in recent ...
Computation and Machine Learning for Chemistry - Nature
In this collection we highlight a selection of recent computational studies published in Nature Communications, featuring advances in computational chemistry ...
PythiaCHEM : a user-friendly machine learning toolkit for chemistry
An ML toolkit designed to develop data-driven predictive ML models. It enables the use of various descriptors and ML frameworks for regression and ...
Machine Learning and Chemistry: Are We There Yet? - MolSSI
In recent years, the field of machine learning (ML) has seen an incredible and sustained surge in interest. From image classifiers to board ...
Predictive chemistry: machine learning for reaction deployment ...
The field of predictive chemistry relates to the development of models able to describe how molecules interact and react. It encompasses the long-standing ...
Machine Learning in Chemistry - Towards AI
Machine learning can aid in the discovery of new drugs by making predictions at different points in the process. For drugs to take effect on the ...
Introduction to Machine Learning in Chemistry - YouTube
In this mini-lecture Professor Mark Tuckerman (New York University) starts by introducing machine learning. Where do we come across machine ...
Overview — deep learning for molecules & materials
Deep learning is becoming a standard tool in chemistry and materials science. Deep learning is specifically about connecting some input data (features) and ...
Deep reinforcement learning in chemistry: A review - Sridharan - 2024
In this review, we first motivate the application of RL to chemistry and list some broad application domains, for example, molecule generation, geometry ...
Is machine learning in chemistry a fad or here to stay? Is traditional ...
Yes, machine learning is here to stay. No, theoretical chemistry won't take a back seat. In my opinion, picking a PhD research focus based on what you think ...
Machine Learning in Chemistry (@ML_Chem) / X
Feed that aggregates publications about Machine Learning in Chemistry from over 200 journals of 15 editors. Contact @CYL_Lab for any question.
Machine Learning in Chemistry - ChemRxiv
Abstract. Machine Learning (ML) can be defined as a class of Artificial Intelligence for automated data analysis, which is capable of detecting ...
Machine learning, artificial intelligence, and chemistry: How smart ...
Machine learning and artificial intelligence are increasingly gaining in prominence through image analysis, language processing, ...
A review of reinforcement learning in chemistry - RSC Publishing
The growth of machine learning as a tool for research in computational chemistry is well documented. For many years, this growth was heavily driven by the ...
Perspective on integrating machine learning into computational ...
An excellent retrospective of the last decade of ML in the context of chemical discovery has recently been published by von Lilienfeld and Burke ...