Search Results for "cheminformatics"

...It supports any AI agent compatible with the Agent Skills standard, including tools such as Cursor, Claude Code, Codex, and Gemini CLI. The repository includes 135 skills across scientific domains such as genomics, cheminformatics, clinical research, medical imaging, machine learning, physics, materials science, geospatial analysis, and scientific writing. Each skill provides curated documentation, examples, best practices, and integration guidance so agents can execute complex workflows more reliably. It is especially useful for researchers who need AI assistance with databases, Python libraries, literature review, data analysis, and scientific communication. ...

...Scale to giant graphs via multi-GPU acceleration and distributed training infrastructure. DGL empowers a variety of domain-specific projects including DGL-KE for learning large-scale knowledge graph embeddings, DGL-LifeSci for bioinformatics and cheminformatics, and many others. We are keen to bringing graphs closer to deep learning researchers. We want to make it easy to implement graph neural networks model family. We also want to make the combination of graph based modules and tensor based modules (PyTorch or MXNet) as smooth as possible. DGL provides a powerful graph object that can reside on either CPU or GPU. ...

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).