Code for the article "Benchmarking Pretrained Molecular Embedding Models For Molecular Representation Learning" https://arxiv.org/abs/2508.06199
☆20Oct 18, 2026Updated last week
Alternatives and similar repositories for benchmarking_molecular_models
Users that are interested in benchmarking_molecular_models are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Monorepo for the Earth Metabolome Initiative☆10Updated this week
- Rust data structures and client for the PubChem REST API☆14Mar 20, 2023Updated 3 years ago
- Physical quantities in rust☆20Updated this week
- Exceeding double-hybrid accuracy at meta-GGA cost by transferring chemical accuracy from wavefunction methods to DFT. A performant JAX pi…☆14Jul 12, 2026Updated 3 months ago
- Implementation of SCINS☆17Nov 6, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆14Aug 2, 2026Updated 2 months ago
- A comprehensive benchmark for evaluating AI models on language-guided molecular structure recognition and manipulation.☆15Apr 27, 2026Updated 6 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆23Aug 15, 2025Updated last year
- Open source sigma profile generator.☆15Oct 9, 2026Updated 2 weeks ago
- A Universal Neural Network Solver for The Schrödinger Equation☆12Oct 3, 2026Updated 3 weeks ago
- RDKit Made Idiomatic for Rust☆28Oct 9, 2026Updated 2 weeks ago
- ☆16May 12, 2026Updated 5 months ago
- Scikit-learn compatible library for molecular fingerprints and chemoinformatics☆401Updated this week
- Simple Python package to calculate ROC AUC with confidence intervals using DeLong’s method☆23Mar 9, 2026Updated 7 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Primitives for reading and writing the SMILES language in Rust.☆27Sep 9, 2022Updated 4 years ago
- Analysis of D&D 5th edition☆13Oct 5, 2026Updated 3 weeks ago
- Fourth edition of VNN COMP (2023)☆16Apr 12, 2023Updated 3 years ago
- Implementation of VisualBackProp using Pytorch.☆14Oct 28, 2017Updated 9 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆25May 17, 2024Updated 2 years ago
- ☆13Jul 31, 2025Updated last year
- ☆11Nov 30, 2024Updated last year
- PyTorch-based auto-differentiable orbital-free density functional theory package☆12Aug 7, 2026Updated 2 months ago
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Implementation of the Revised Enskog Theory (RET) for computation of diffusion coefficients, thermal diffusion coefficients, viscosity an…☆15Nov 21, 2025Updated 11 months ago
- deepSRAMP is a accurate deep learning model for predicting m6A sites by fusing the sequence and genomic position features☆14Nov 29, 2025Updated 11 months ago
- ☆12Aug 16, 2024Updated 2 years ago
- (NeurIPS 2022) Fast Bayesian Inference with Batch Bayesian Quadrature via Kernel Recombination☆19Nov 16, 2023Updated 2 years ago
- ☆13Jan 8, 2026Updated 9 months ago
- Spectral entropy for mass spectrometry data.☆39Oct 5, 2026Updated 3 weeks ago
- A fast sparse triangular solver compatible with SciPy.☆10Oct 10, 2026Updated 2 weeks ago
- A LaTeX template for proposals to the U.S. Department of Energy☆17Oct 10, 2023Updated 3 years ago
- ☆12Feb 18, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python code for chemical engineering : master classes and research☆12May 20, 2026Updated 5 months ago
- The tools that constitute a nontargeted LCMS metabolomics data processing pipeline, created and used by the Broad Institute Metabolomics …☆15Updated this week
- Multi-Teacher Distillation for Protein embedding☆13May 31, 2024Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- A deep learning framework for essential gene prediction☆12Aug 17, 2020Updated 6 years ago
- ☆10Jun 10, 2024Updated 2 years ago
- SciCount is tool focused on counting and classifying of objects in image-like data and scientific images, with training and example datas…☆11Oct 24, 2023Updated 3 years ago