Stars
Generalist and Lightweight Model for Named Entity Recognition (Extract any entity types from texts)
a rust-native Modelica compiler for fast, composable, scientific computing
Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
PDF Parser for AI-ready data. Automate PDF accessibility. Open-source.
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
An agent-managed museum exhibit, built in Rust with Gajae-Code / LazyCodex — developed and maintained with no human intervention.
A general-purpose coding agent that runs inside an NVIDIA OpenShell sandbox, orchestrated by Deep Agents and powered by NVIDIA Nemotron. The agent writes and executes code in an isolated, policy-go…
A modular and user-friendly Python framework for protein and ligand engineering workflows on SLURM clusters
"CLI-Anything: Making ALL Software Agent-Native" -- CLI-Hub: https://clianything.cc/
Geometric Neural Operators (GNPs) package for machine learning tasks on point-clouds. Includes curvature estimation, shape deformations, solvers for geometric PDEs. Also, includes weights of pretra…
The WeightWatcher tool for predicting the accuracy of Deep Neural Networks
A Python first graphical user interface for PathSim.
A lightweight Python module that applies Pinch Technology principles, analysing a given set of stream data to find the Maximum Energy Recovery (MER) target.
Effortless AI-assisted data labeling with AI support from YOLO, Segment Anything (SAM+SAM2/2.1+SAM3), MobileSAM!!
Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.
A curated list of papers related to molecular diffusion models.
fulltext-article-downloader is a Python package for programmatically downloading the full text of research articles from their DOIs. It chains together publisher APIs, open‑access aggregators, and …
A machine-learning excess Gibbs energy model that enables the prediction of phase equilibria (VLE and LLE) in multi-component mixtures.
Your browser's reference manager: automatic paper detection (Arxiv, OpenReview & more), publication venue matching and code repository discovery! Also enhances ArXiv: BibTex citation, Markdown link…
Repository for the .xyz structural files for the "Generality-oriented optimization in asymmetric catalysis: experimental approach and computational analysis of a successful campaign" (manuscript in…
Structure-based fragment identification in latent space
A modification of the GH-GNN model for polymer solutions
A Thermodynamics-embedded Neural Network for Segment Activity Coefficient Prediction
TF-ID: Table/Figure IDentifier for academic papers
Efficient And Fully Differentiable Extended Tight-Binding