ChemPile project
☆19Jul 31, 2025Updated 9 months ago
Alternatives and similar repositories for chempile
Users that are interested in chempile 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 of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 8 months ago
- ☆16Jan 2, 2024Updated 2 years ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆31Oct 17, 2023Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23May 6, 2026Updated 2 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆29Jun 23, 2023Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 9 months ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- Computer-aided synthesis planning☆52Updated this week
- ☆13Feb 20, 2024Updated 2 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- Official implementation for the paper "EBMDOCK: NEURAL PROBABILISTIC PROTEIN-PROTEIN DOCKING VIA A DIFFERENTIABLE ENERGY-BASED MODEL" (IC…☆14Apr 24, 2024Updated 2 years ago
- ☆13Nov 10, 2022Updated 3 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.
- Workshop that will take you from Graph Neural Networks (GNNs) to Transformers, architectures which have led to numerous breakthrough achi…☆12Sep 11, 2023Updated 2 years ago
- ☆13Apr 14, 2022Updated 4 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- A python package designed to communicate among various chemical and materials calculational tools☆15Dec 8, 2025Updated 5 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆24Dec 15, 2025Updated 5 months ago
- ☆13Nov 1, 2023Updated 2 years ago
- ☆21Oct 10, 2024Updated last year
- ☆22Oct 2, 2024Updated last year
- Source code of MOLLEO☆56Jul 8, 2025Updated 10 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A data processing module implemented with numpy☆10Aug 16, 2022Updated 3 years ago
- Python and Fortran Numerical Implementations of the Polya Enumeration Theorem☆13Nov 9, 2016Updated 9 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆17Nov 14, 2025Updated 6 months ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years ago
- ☆43Dec 2, 2025Updated 5 months ago
- Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality …☆112Jun 9, 2025Updated 11 months ago
- An ecosystem for digital reticular chemistry☆53Sep 10, 2024Updated last year
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 3 months ago
- Git Smart HTTP Backend☆14Jul 4, 2017Updated 8 years ago
- 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.
- Genarris is a random molecular crystal structure generator.☆31Updated this week
- ☆13Oct 6, 2025Updated 7 months ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆14May 16, 2025Updated last year
- ☆31Nov 15, 2022Updated 3 years ago
- This repository contains code for the paper "Learning Decision Trees as Amortized Structure Inference"☆16Mar 25, 2025Updated last year
- Molecular Set Representation Learning☆51Jul 16, 2025Updated 10 months ago
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆55Jun 20, 2024Updated last year