davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting' paper
☆20Updated last month
Related projects: ⓘ
- ☆22Updated 4 months ago
- ☆12Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆15Updated 3 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 3 years ago
- ☆15Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆29Updated this week
- ☆29Updated 11 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆10Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆14Updated 11 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆11Updated 5 years ago
- Yet another ML method comparison☆17Updated last year
- Multiscale Simulation Tool for Backmapping☆11Updated 2 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆35Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆22Updated 4 months ago
- Geometric super-resolution for molecular geometries☆35Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆23Updated 3 weeks ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 4 months ago
- ☆21Updated 3 months ago
- ☆17Updated 3 years ago
- ☆28Updated 2 months ago
- ☆12Updated 8 months ago
- ☆18Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 6 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆11Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆42Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆18Updated 5 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆13Updated 3 months ago