Pretrain Graph Transformers on molecular descriptors via masked autoencoding.
☆27Sep 28, 2026Updated last month
Alternatives and similar repositories for golem
Users that are interested in golem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Preprocessing file generator (v1) and hosted Boltz-2 API builder/submitter (v2.0): binary, ternary, or N-body protein-ligand-DNA-RNA bind…☆12Oct 22, 2026Updated 3 weeks ago
- Training and applying MIST (Molecular Insight SMILES Transformer) foundation models to chemical problems.☆17Oct 30, 2026Updated 2 weeks ago
- Configuration-driven, reproducible ML workflows for molecules and materials, with DOE, auditable artifacts and agent-assisted execution.☆20Aug 29, 2026Updated 2 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆25Sep 21, 2024Updated 2 years ago
- Deterministic structure-to-IUPAC-name generator. Names are checked by an OPSIN round trip, the engine declines rather than guess, and --p…☆23Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Cheminformatics package from the Miranda-Quintana group☆23Sep 23, 2026Updated last month
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆89Dec 21, 2025Updated 10 months ago
- ANNalog package☆28Aug 27, 2026Updated 2 months ago
- Generates and scores synthetically tractable elaborations from fragment screens☆44Oct 14, 2026Updated 3 weeks ago
- Community-contributed extensions to the Chemprop machine learning package☆23Oct 13, 2026Updated 3 weeks ago
- Many-body dispersion library☆13Sep 16, 2026Updated last month
- Molecular property prediction using functional groups☆14Jun 12, 2026Updated 5 months ago
- Reaction Cime☆14Jun 18, 2024Updated 2 years ago
- utilities for calculating bond dissociation energies☆37Jun 30, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 9 months ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆19Aug 4, 2025Updated last year
- Mordred port in cpp☆59Aug 26, 2026Updated 2 months ago
- Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems☆18Mar 8, 2019Updated 7 years ago
- A python package to calculate Myerson values from game theory and use them as explanations for graph neural networks.☆15Sep 19, 2026Updated last month
- A package to prepare SMILES databases (Protonation, neutralization, tautomers,..)☆52Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- Modular deep learning framework for chemical reactions☆74May 12, 2026Updated 6 months ago
- An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.☆20Jun 12, 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.
- Updated fast, rule-free atom mapping for chemical reactions with a full pipeline to train, select, and evaluate your own RXNMapper/ALBERT…☆21Aug 20, 2026Updated 2 months ago
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆30Jan 4, 2026Updated 10 months ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Jul 13, 2023Updated 3 years ago
- MolFaith is a benchmark for evaluating the faithfulness of feature-attribution methods in molecular machine learning.☆10Oct 9, 2026Updated last month
- gpu implementation mopac☆16Updated this week
- Tutorial for the OpenADMET-PXR blind challenge☆12Jul 23, 2026Updated 3 months ago
- ☆73Apr 24, 2026Updated 6 months ago
- A library for transforming chemical reactions into superimposed reaction (sr) SMILES representations for sequence-based ML tasks.☆14Apr 10, 2026Updated 7 months ago
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated 2 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- LLM-driven molecular optimization agent built with LangGraph. Iteratively proposes and refines molecules using configurable oracles and o…☆17Oct 20, 2026Updated 3 weeks ago
- CheMeleon Descriptor-based Foundation Model☆170Oct 12, 2026Updated last month
- ☆35Jul 27, 2026Updated 3 months ago
- Accelerating Open-Source Binding Affinity Predictions☆204Aug 22, 2026Updated 2 months ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR, IR and MS.☆36Aug 26, 2026Updated 2 months ago
- Universal PET models in JAX☆12Updated this week
- BitBIRCH clustering algorithm☆134Oct 21, 2025Updated last year
Are these results useful?