This study presents a sequence-to-sequence Transformer model that translates InChI identifiers into IUPAC names character-by-character. Trained on 10 million PubChem pairs, it achieves 91% accuracy on organic compounds, performing comparably to commercial software.
A 2025 AAAI paper introducing ChemVLM, a domain-specific multimodal LLM (26B parameters). It achieves state-of-the-art performance on chemical OCR, reasoning benchmarks, and molecular understanding tasks by combining vision and language models trained on curated chemistry data.
Proposes Image2InChI, an OCSR model with improved SwinTransformer encoder and novel feature fusion network with attention mechanisms that achieves 99.8% InChI accuracy on the BMS dataset.
This paper introduces a multi-modal approach for extracting chemical Markush structures from patents, combining a Vision-Text-Layout encoder with a specialized chemical vision encoder. It addresses the lack of training data with a synthetic generation pipeline and introduces M2S, a new real-world benchmark.
MolSight introduces a three-stage training paradigm for Optical Chemical Structure Recognition (OCSR), utilizing large-scale pretraining, multi-granularity fine-tuning with auxiliary bond and coordinate prediction tasks, and reinforcement learning (GRPO) to achieve 85.1% stereochemical accuracy on USPTO, recognizing complex stereochemical structures like chiral centers and cis-trans isomers.
ABC-Net reformulates molecular image recognition as a keypoint detection problem. By predicting atom/bond centers and properties via a single Fully Convolutional Network, it achieves >94% accuracy with high data efficiency.
Proposes a CNN-LSTM architecture that treats chemical structure recognition as an image captioning task. Introduces a synthetic data generation pipeline with augmentation, degradation, and background addition to train models that generalize to hand-drawn inputs without seeing real data during training.
DECIMER 1.0 introduces a Transformer-based architecture coupled with EfficientNet-B3 to solve Optical Chemical Structure Recognition. By using the SELFIES representation (which guarantees 100% valid output strings) and scaling training to over 35 million molecules, it achieves 96.47% exact match accuracy on synthetic benchmarks, offering an open-source solution for mining chemical data from legacy literature.
This paper introduces a convolution-free, end-to-end transformer model for molecular image translation. By replacing CNN encoders with Vision Transformers, it achieves a Levenshtein distance of 6.95 on noisy datasets, compared to 7.49 for ResNet50-LSTM baselines.
This paper introduces ICMDT, a Transformer-based architecture for molecular translation (image-to-InChI). By enhancing the TNT block to fuse pixel, small patch, and large patch embeddings, the model achieves superior accuracy on the Bristol-Myers Squibb dataset compared to CNN-RNN and standard Transformer baselines.
This paper proposes an end-to-end deep learning architecture that translates chemical images directly into molecular graphs using a ResNet-Transformer encoder and a graph-aware decoder. It addresses the limitations of SMILES-based approaches by effectively handling non-atomic symbols (abbreviations) and varying drawing styles found in scientific literature.
A Transformer-based system for optical chemical structure recognition introducing a comprehensive data generation pipeline (FG-SMILES, Markush structures, visual contamination) achieving 79% accuracy on real-world images, outperforming rule-based systems like OSRA.