This seminal 1994 handbook chapter serves as a definitive user guide for the Embedded-Atom Method (EAM). It details the theoretical derivation from density-functional theory, synthesizes related methods like the Glue Model, and provides a complete tutorial on fitting potentials, illustrated with a specific implementation for the Ni-Al-B system.
This seminal 1993 review systematizes the Embedded-Atom Method (EAM) as a robust semi-empirical approach for metallic systems, synthesizing theory, applications, and connections to related methods while addressing the limitations of pair potentials.
This 1990 paper presents an early OCR pipeline for converting hand-drawn or printed chemical structures into connectivity tables. It introduces novel sweeping algorithms for graph perception and a matrix-based feature extraction method for character recognition.
An early method paper (AAAI ‘07) proposing a multi-stage sketch recognition pipeline. It introduces a domain verification step that uses chemical rules to refine ink parsing, achieving a 27% error reduction over geometric-only baselines.
A 2021 image-to-text approach treating OCSR as an image captioning task, using Transformers with SELFIES intermediate representation to convert molecular structure diagrams into SMILES strings, addressing the bottleneck of unlocking visual chemical knowledge from scientific literature and patents.
This 1992 paper introduces Kekulé, one of the first complete Optical Chemical Structure Recognition (OCSR) systems. It details a pipeline integrating raster-to-vector conversion, neural network-based OCR, and rule-based logic to convert printed chemical diagrams into connection tables.
Imbihl et al. establish the first detailed microscopic model for CO oxidation oscillations on Pt(100), identifying the adsorbate-induced hex to 1x1 phase transition as the driving force. The study combines linear stability analysis with numerical reaction-diffusion simulations.
A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.
A comprehensive categorization of OCSR methods, organizing techniques by their fundamental approach: deep learning, traditional ML, and rule-based systems.
This paper describes an early prototype system that digitizes chemical structure diagrams from scanned documents. It employs a multi-stage pipeline involving convex bounding polygon extraction, vectorization, and rule-based heuristics to generate MDL Molfiles.
This paper presents a 4-variable kinetic model coupling surface reaction dynamics with structural phase transitions to reproduce complex oscillatory behavior on Pt(110).
This paper presents OSRA, the first open-source utility for converting graphical chemical structures from documents into machine-readable formats (SMILES/SD). It outlines a pipeline combining existing image processing tools (ImageMagick, Potrace, GOCR) with custom heuristics for bond and atom detection, establishing a foundation for accessible chemical information extraction.