Deep Molecular Dreaming
☆26May 25, 2024Updated last year
Alternatives and similar repositories for Pasithea
Users that are interested in Pasithea are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Conceptual understanding through efficient inverse-design of quantum optical experiments☆30Sep 1, 2021Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆133Aug 13, 2024Updated last year
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆20Jun 12, 2024Updated last year
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆55Feb 22, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆11Jan 9, 2021Updated 5 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- ☆11Feb 19, 2021Updated 5 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 3 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 2 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆88Jul 27, 2022Updated 3 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆12Oct 25, 2019Updated 6 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- ☆14Jul 5, 2022Updated 3 years ago
- Design of metal-organic frameworks using deep dreaming approaches☆19Dec 2, 2025Updated 3 months ago
- Setup for a Paper with Performance Evaluation, Latex, ReBench, and KnitR☆10Sep 29, 2016Updated 9 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- A chemical Organic Synthesis Exploration Tool☆11Nov 19, 2018Updated 7 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆23Sep 5, 2025Updated 6 months ago
- Data and model repository for the ASKCOS application☆16Feb 24, 2022Updated 4 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated last year
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 2023Updated 2 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- This repository aims at solving the Unit Commitment problem using DWave's Quantum Annealers.☆10Sep 28, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Tutorial collection for tequila☆42Jul 23, 2024Updated last year
- a universal machine learning model for predicting properties of Chemical Compounds☆11Sep 30, 2019Updated 6 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated last year
- For MHC-I protein-peptide binding predictions: Deep Learning model with CNN and Snakemake workflow☆13Oct 22, 2018Updated 7 years ago