toshikiochiai / NPVAE
☆19Updated last year
Alternatives and similar repositories for NPVAE
Users that are interested in NPVAE are comparing it to the libraries listed below
Sorting:
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆26Updated 2 years ago
- ML-guided visual inspection for molecular docking☆15Updated last month
- ☆16Updated 10 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆13Updated 3 years ago
- ☆17Updated 9 months ago
- ☆20Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago
- ☆22Updated 8 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 11 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆24Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 3 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ☆34Updated last year
- ☆45Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months ago
- ☆16Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated last year
- material for cheminfo tutorial☆11Updated last year