Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles
☆23May 16, 2026Updated 5 months ago
Alternatives and similar repositories for jamun
Users that are interested in jamun are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆22Nov 16, 2025Updated 11 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Questions regarding ML in drug discovery that keep me up at night☆14Mar 3, 2026Updated 7 months ago
- DynamicGT: a dynamic-aware geometric transformer model to predict protein binding interfaces in flexible and disordered regions☆17Jun 18, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- ☆159May 18, 2026Updated 5 months ago
- ☆19May 21, 2026Updated 5 months ago
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- [ICLR 2025] "Fast and Accurate Blind Flexible Docking"☆15Feb 16, 2025Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆64Aug 5, 2026Updated 2 months ago
- Force-field-enhanced Neural Networks optimized library☆90Jun 29, 2026Updated 4 months ago
- ☆52Jun 15, 2026Updated 4 months ago
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A standard library for biological research.☆40Sep 2, 2025Updated last year
- ☆19Apr 13, 2026Updated 6 months ago
- Infrastructure to implement and train NNPs☆28Updated this week
- ☆18Apr 17, 2025Updated last year
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆30Mar 20, 2026Updated 7 months ago
- ☆24Dec 14, 2025Updated 10 months ago
- A flow matching model for generating conformational ensembles of protein backbones.☆53May 22, 2026Updated 5 months ago
- ☆27Jul 30, 2025Updated last year
- Save pytrees efficiently in hdf5 files.☆15Updated this week
- 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.
- ☆41Jun 17, 2026Updated 4 months ago
- Training Neural Network potentials through customizable routines in JAX.☆74Oct 23, 2026Updated last week
- mdml: Deep Learning for Molecular Simulations☆55May 17, 2025Updated last year
- ☆12Dec 6, 2025Updated 10 months ago
- Megalodon☆25Jul 22, 2025Updated last year
- A collection of QM data for training potential functions☆206Feb 25, 2026Updated 8 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆26Jun 30, 2025Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆91Sep 23, 2025Updated last year
- Garnet biomolecular force field☆13Sep 18, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- ☆11Apr 8, 2024Updated 2 years ago
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated 5 months ago
- A framework for training energy-based diffusion models for sampling and energy estimation.☆113May 10, 2026Updated 5 months ago
- ☆10Apr 19, 2026Updated 6 months ago
- This is a topological deep learning extension to the ProteinWorkshop framework for protein structure representation learning. This librar…☆12Dec 22, 2025Updated 10 months ago