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RESEARCH PAPER · Chemical Science · 2021

DeepReac+: deep active learning for quantitative modeling of organic chemical reactions

Yukang Gong, Dongyu Xue, Guohui Chuai, Jing Yu, Qi Liu

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DeepReac+: deep active learning for quantitative modeling of organic chemical reactionsOriginalDeep learning for enantioselectivity predictions in catalytic asymmetric β-C–H bond activation reactions31IDPS Signature Classification Based on Active Learning With Partial Supervision From Network Security Experts4Navigating chemical reaction space – application to DNA-encoded chemistry6Deep learning to catalyze inverse molecular design29GraphRXN: A Novel Representation for Reaction Prediction0Uncertainty quantification: Can we trust artificial intelligence in drug discovery?56Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction0Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction1A Novel Application of a Generation Model in Foreseeing ‘Future’ Reactions4Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling208Active learning for efficient analysis of high-throughput nanopore data11AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling10A Universal and Accurate Method for Easily Identifying Components in Raman Spectroscopy Based on Deep Learning55Artificial Intelligence in Pharmaceutical Sciences132Pre-clustering active learning method for automatic classification of building structures in urban areas16S N Ar Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold16Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge73High-Throughput Screening of Hole Transport Materials for Quantum Dot Light-Emitting Diodes22Open-Source Machine Learning in Computational Chemistry59ResNet14Attention network for identifying the titration end-point of potassium dichromate2A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data46Machine learning approach for predicting the yield of pyrroles and dipyrromethanes condensation reactions with aldehydes13How to actively learn chemical reaction yields in real-time using stopping criteria0PythiaCHEM : a user-friendly machine learning toolkit for chemistry2Meta-MolNet: A Cross-Domain Benchmark for Few Examples Drug Discovery38User-friendly and industry-integrated AI for medicinal chemists and pharmaceuticals55Computer‐Aided Synthesis Planning (CASP) and Machine Learning: Optimizing Chemical Reaction Conditions15Finding the most potent compounds using active learning on molecular pairs9Deep active learning with high structural discriminability for molecular mutagenicity prediction11Recent Advancements in the Application of Artificial Intelligence in Drug Molecular Generation and Synthesis Planning2An accurate and interpretable deep learning model for yield prediction using hybrid molecular representations2Homogeneous catalyst graph neural network: A human-interpretable graph neural network tool for ligand optimization in asymmetric catalysis9HiRXN: Hierarchical Attention-Based Representation Learning for Chemical Reaction5An active representation learning method for reaction yield prediction with small-scale data8Sculpting the future: harnessing artificial intelligence for revolutionary drug discovery0Machine learning in nanoscience and beyond: Workflows, data processing, XAI and ITAP metrics, language-based models5Reaction Performance Prediction and Reaction Condition Optimization0An overview of reaction outcome prediction with physics-based and data-driven methods2Protocol-guided evaluation of reaction yield prediction under predictable distribution shifts: a review0ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models6Target-guided dual clustering active representation learning assisting numerical investigation of plasma-catalytic CO2 hydrogenation to methanol2DAPM:Dual Path Yield Prediction Model Integrating Anti-Noise Convolution and Position Compensation0ASCENT: an active transfer learning paradigm for efficient drug-target interaction prediction0Research on Organic Synthesis Reaction Yield Prediction and Reaction Mechanism Analysis Based on Deep Learning0Active Learning and Explainable AI for Multiobjective Optimization of Spin Coated Polymers0Toward on-the-fly prediction of reaction energetics for high-throughput screening2Benchmarking molecular representations and machine learning algorithms for asymmetric catalysis: a palladium-catalysed decarboxylative asymmetric allylic alkylation case study0AI-guided surface and defect engineering of sustainable carbon electrocatalysts: Descriptor discovery, active-site validation, and scalable electrochemical conversion2AI-Driven Design Platforms of Next-Generation Antibody Therapeutics0Artificial intelligence in impurity prediction: current landscape, challenges, and future directions0Artificial intelligence for sustainable chemical synthesis: Advances in catalysis, biocatalysis, solvents, materials, and life cycle assessment0

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  16. S N Ar Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold

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  17. Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge

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  18. High-Throughput Screening of Hole Transport Materials for Quantum Dot Light-Emitting Diodes

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  21. A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

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  22. Machine learning approach for predicting the yield of pyrroles and dipyrromethanes condensation reactions with aldehydes

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