Search Results for "chemical"

ScispaCy is a spaCy extension optimized for processing biomedical and scientific text, providing domain-specific NLP models for tasks like named entity recognition (NER) and dependency parsing.

...Using GNoME, DeepMind identified 381,000 new stable materials, later expanding the dataset to include over 520,000 materials within 1 meV/atom of the convex hull as of August 2024. The repository provides datasets, model definitions, and interactive Colabs for exploring these materials, computing decomposition energies, and visualizing chemical families. Additionally, it includes JAX-based implementations of GNoME and Nequip—the latter being used to train interatomic potentials for dynamic simulations.

ChemCrow is an AI-powered framework designed to assist in chemical research and discovery. It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development.

- This Software was made with an intention to make QSAR/QSPR development more efficient and reproducible. - Published in ACS, Journal of Chemical Information and Modeling . Link : https://pubs.acs.org/doi/10.1021/acs.jcim.4c02372 - Simple to use and no compromise on essential features necessary to make reliable QSAR models. - From Generating Reliable ML Based QSAR Models to Developing Your Own QSAR WebApp. For any feedback or queries, contact kabeermuzammil614@gmail.com - Available on Windows and Linux -If You are Facing Issues in Deployment to Streamlit, Try 'requirements.txt' in the Github repo or The Files Deposited Here.

At present, surface defect equipment based on machine vision has widely replaced artificial visual inspection in various industrial fields, including 3C, automobiles, home appliances, machinery manufacturing, semiconductors and electronics, chemical, pharmaceutical, aerospace, light industry and other industries. Traditional surface defect detection methods based on machine vision often use conventional image processing algorithms or artificially designed features plus classifiers. Generally speaking, imaging schemes are usually designed by using the different properties of the inspected surface or defects. ...

The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces).

...The algorithms included in TreeLiker are unique in that, in principle, they are able to search given sets of relational patterns exhaustively, thus guaranteeing that if some good pattern capturing an important feature of the problem exists, it will be found. In experiments with real-life data, the algorithms were shown to be able to construct complete non-redundant sets of patterns for chemical datasets involving several thousands of molecules as well as for comparably large datasets from genomics or proteomics. The included relational learning algorithms are tailored towards so-called tree-like features for which some otherwise very hard sub-problems (NP-hard) become tractable.

mySQL db app that stores chemical structures, calc. descriptors and property values. It has a descriptor calculator and a method that filters descriptors correlated with property values. Easy to plug-in your descriptor calc. Ideal for QSAR specialists!

lazar (Lazy Structure-Activity Relationships) is a tool for the prediction of toxic activities of chemical structures.