☆20Apr 12, 2024Updated 2 years ago
Alternatives and similar repositories for MHNfs
Users that are interested in MHNfs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆35Jun 2, 2026Updated 3 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- ☆28Oct 31, 2022Updated 3 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 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.
- ☆13Dec 29, 2022Updated 3 years ago
- ☆20Feb 5, 2024Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆16Sep 30, 2024Updated last year
- Public version of the AIDD consortium code base☆11Mar 25, 2025Updated last year
- ☆28Apr 14, 2024Updated 2 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- ☆22Apr 20, 2025Updated last year
- [ICLR 2025] "Fast and Accurate Blind Flexible Docking"☆16Feb 16, 2025Updated last year
- 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.
- ☆60May 9, 2025Updated last year
- ☆11May 25, 2026Updated 3 months ago
- ☆14Oct 9, 2024Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- ☆12Oct 9, 2024Updated last year
- Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES☆12Oct 31, 2023Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆95Mar 31, 2026Updated 5 months ago
- Implementation for the paper "PatchNR: Learning from Very Few Images by Patch Normalizing Flow Regularization".☆19Feb 22, 2024Updated 2 years ago
- The official source code for [2026 ICLR] "IR-Agent: Expert-Inspired LLM Agents for Structure Elucidation from Infrared Spectra"☆20Feb 25, 2026Updated 6 months ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆90Aug 1, 2024Updated 2 years ago
- Public version for DistPepFold☆10Jul 17, 2025Updated last year
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Mar 22, 2024Updated 2 years ago
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated last year
- 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.
- SDLG is an efficient method to accurately estimate aleatoric semantic uncertainty in LLMs☆28Updated this week
- UQ4DD: Uncertainty Quantification for Drug Discovery☆19Aug 4, 2025Updated last year
- Language models for drug discovery using torchrl☆120Updated this week
- ☆12Oct 14, 2023Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆176May 22, 2026Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- Bayesian Optimization with Pretrained Protein Sequence Models☆56Jul 27, 2024Updated 2 years ago