Synthesizable Molecular Generation via Soft-constrained GFlowNets with Rich Chemical Priors (ICML 2026)
☆13Aug 30, 2026Updated last month
Alternatives and similar repositories for s3gfn
Users that are interested in s3gfn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scribed notes for the [IFT6085] Deep Learning Theory course at UdeM☆10Feb 23, 2022Updated 4 years ago
- https://doi.org/10.1016/j.chempr.2026.103035☆17Apr 22, 2026Updated 6 months ago
- Software package for spin dynamics☆15Oct 19, 2026Updated last week
- LLM-agent for catalyst research☆10Jun 12, 2025Updated last year
- Source code and examples for searching structures using RANGE☆15Aug 26, 2026Updated 2 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Advancing Morphology Representations for Image-based Drug Discovery☆11Mar 12, 2026Updated 7 months ago
- Computational pipeline for calling consensi on R2C2 nanopore data☆10Oct 2, 2025Updated last year
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆15Jun 16, 2021Updated 5 years ago
- BrainProp: How the brain can implement reward-based error backpropagation☆17Dec 8, 2022Updated 3 years ago
- ☆20Jun 1, 2026Updated 4 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆56Updated this week
- Computational biology for Lua.☆10Nov 6, 2017Updated 8 years ago
- Some GROMACS tutorials using methane and water☆17Dec 7, 2016Updated 9 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆18Aug 15, 2025Updated last year
- Support data and code for paper "UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning"☆13Sep 5, 2023Updated 3 years ago
- A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes☆64Nov 27, 2025Updated 11 months ago
- fRagmentomics is a standardized and user-friendly R package that integrates fragmentomic feature extraction with fragment-level mutation …☆13Oct 20, 2026Updated last week
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 10 months ago
- Scaling Density Functional Theory with Gaussian Splatting☆13Oct 17, 2026Updated last week
- Python module and command line tool for reading and converting Neware nda and ndax battery cycling data files.☆17Jun 12, 2026Updated 4 months ago
- Resources for the BioML Challenge 2024: Bits to Binders☆20Aug 24, 2024Updated 2 years ago
- A collection of matrix-free iterative eigensolvers☆12Sep 19, 2026Updated last month
- 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.
- Materials for ACerS Automated Experiment Course☆20Apr 11, 2026Updated 6 months ago
- ☆11Apr 8, 2025Updated last year
- Python implementation of several sequence alignment algorithms such as Waterman-Smith-Beyer, Gotoh, and Needleman-Wunsch intended to calc…☆22Jun 2, 2026Updated 4 months ago
- Local version of samba-web, a trainable segmentation web app with deep learning powered labelling☆16May 30, 2025Updated last year
- Universal PET models in JAX☆12Updated this week
- ☆11Sep 13, 2024Updated 2 years ago
- A toolbox for Alphafold-related workflows☆23Sep 7, 2026Updated last month
- Code for "Multi-Objective GFlowNets"☆20Jul 12, 2023Updated 3 years ago
- Harmonize high-content image analysis tool outputs for processing with Pycytominer and other Cytomining tools.☆22Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity…☆11Mar 12, 2025Updated last year
- ☆18Aug 29, 2026Updated 2 months ago
- ☆20May 11, 2023Updated 3 years ago
- Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.☆11May 22, 2026Updated 5 months ago
- DFTB+ recipes☆11May 27, 2026Updated 5 months ago
- Recombining and concurrent Monte Carlo tree search☆12Jan 14, 2021Updated 5 years ago
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆21May 31, 2026Updated 4 months ago