valence-labs / mood-experiments
Molecular Out-Of-Distribution
☆37Updated last year
Alternatives and similar repositories for mood-experiments:
Users that are interested in mood-experiments are comparing it to the libraries listed below
- ☆23Updated 10 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated last month
- Reaction SMILES-AA mapping via language modelling☆29Updated 7 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆60Updated 3 months ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆57Updated 11 months ago
- A GFlowNet with a chemical synthesis action space.☆48Updated 2 months ago
- ☆60Updated last year
- Molecular Set Representation Learning☆48Updated 5 months ago
- Recursion's molecular foundation model☆43Updated 6 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 3 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆33Updated 4 months ago
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 5 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆43Updated last month
- generative model for drug discovery☆59Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆64Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated 11 months ago
- BARTSmiles, generative masked language model for molecular representations☆32Updated last year
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆38Updated 7 months ago
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆40Updated 4 months ago
- ☆33Updated last week
- ☆30Updated 2 years ago
- Machine Learning dataset splitting for life sciences.☆27Updated 9 months ago
- ☆38Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago