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Retrosynthesis

Retrosynthetic analysis is a pivotal synthetic methodology in organic chemistry that employs a reverse-engineering approach, initiating from the target compound and retroactively tracing potential synthesis routes and precursor molecules. This technique proves instrumental in sculpting efficient synthetic strategies for intricate molecules, thus catalyzing the evolution and progression of novel pharmaceuticals and materials.

Papers

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Showing 51–100 of 110 papers

TitleStatusHype
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction—0
BioNavi-NP: Biosynthesis Navigator for Natural Products—0
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning—0
ChemiRise: a data-driven retrosynthesis engine—0
Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases—0
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis—0
Deep Learning Methods for Small Molecule Drug Discovery: A Survey—0
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning—0
Energy-based View of Retrosynthesis—0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
Enhancing Retrosynthesis with Conformer: A Template-Free Method—0
Generating Molecules via Chemical Reactions—0
G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer—0
Human-in-the-loop for a Disconnection Aware Retrosynthesis—0
Learning Graph Models for Template-Free Retrosynthesis—0
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis—0
Learning to Plan Chemical Syntheses—0
LLM-Augmented Chemical Synthesis and Design Decision Programs—0
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction—0
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction—0
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning—0
Molecular Graph Enhanced Transformer for Retrosynthesis Prediction—0
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction—0
MolX: Enhancing Large Language Models for Molecular Learning with A Multi-Modal Extension—0
NatureLM: Deciphering the Language of Nature for Scientific Discovery—0
PolyRetro: Few-shot Polymer Retrosynthesis via Domain Adaptation—0
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy—0
Quantum Machine Learning for Material Synthesis and Hardware Security—0
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning—0
Recent advances in artificial intelligence for retrosynthesis—0
RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning—0
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design—0
RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction—0
Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model—0
Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning—0
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis—0
Retrosynthesis prediction enhanced by in-silico reaction data augmentation—0
Retrosynthesis Prediction via Search in (Hyper) Graph—0
Retrosynthesis Prediction with Local Template Retrieval—0
Retrosynthesis with Attention-Based NMT Model and Chemical Analysis of the "Wrong" Predictions—0
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction—0
Suitability of Large Language Models for Extraction of High-Quality Chemical Reaction Dataset from Patent Literature—0
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models—0
Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies—0
Towards understanding retrosynthesis by energy-based models—0
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation—0
RetroComposer: Composing Templates for Template-Based Retrosynthesis PredictionCode0
Computer-Assisted Retrosynthesis Based on Molecular SimilarityCode0
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence AnalysisCode0
Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based ModelsCode0
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