Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (ICML 2025)
☆16Jan 8, 2026Updated 6 months ago
Alternatives and similar repositories for avgflow
Users that are interested in avgflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Oct 1, 2021Updated 4 years ago
- Structural optimization of drug molecules by generative deep learning.☆16Apr 9, 2026Updated 3 months ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- ☆12Oct 10, 2023Updated 2 years ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆265Jul 9, 2026Updated last week
- 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.
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆32Jul 9, 2026Updated last week
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 7 months ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆24Oct 21, 2025Updated 8 months ago
- Steerable E(3) GNN in jax☆24Oct 1, 2023Updated 2 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- ☆18Dec 5, 2025Updated 7 months ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- 分子動力学法ステップ・バイ・ステップ☆17Oct 13, 2019Updated 6 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Material for a course on applied machine-learning for scientists. Taught at EPFL in spring 2018.☆11May 3, 2018Updated 8 years ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆58May 16, 2026Updated 2 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- ☆19Mar 3, 2026Updated 4 months ago
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆19Dec 12, 2024Updated last year
- DrugPipe: Generative artificial intelligence-assisted virtual screening pipeline for generalizable and efficient drug repurposing☆20Jun 9, 2025Updated last year
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 2 years ago
- Super spectrogram Qt cross platform!☆13Apr 4, 2017Updated 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.
- A tool that helps finding decoy molecules for a given target, provided a set of active molecules.☆19Feb 24, 2022Updated 4 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Code for "Calibrating Generative Models" by Henry Smith, Nathaniel Diamant, and Brian Trippe☆47Jul 2, 2026Updated 2 weeks ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- KERMT is a pretrained graph neural network model for molecular property prediction.☆88Updated this week
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆32Apr 25, 2025Updated last year
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆106Updated this week
- 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.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆56Jun 7, 2026Updated last month
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆19Feb 23, 2024Updated 2 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆38Apr 6, 2026Updated 3 months ago
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 2 months ago
- Megalodon☆23Jul 22, 2025Updated 11 months ago