anirudh-nambiar / make-it-system
Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis
☆15Updated 2 years ago
Related projects: ⓘ
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 2 weeks ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆22Updated 2 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- rule-based virtual polymer library generator☆22Updated last week
- ☆22Updated 4 months ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆20Updated last month
- ☆26Updated last month
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆11Updated 2 years ago
- Deep learning for compound price prediction☆19Updated 3 weeks ago
- An open-source effort towards accessible polymer data☆31Updated 3 years ago
- Quantum mechanical descriptor generation☆50Updated 3 years ago
- ☆17Updated 3 years ago
- ☆29Updated 11 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆27Updated 2 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 8 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆26Updated 2 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆15Updated 3 months ago
- ☆13Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆22Updated 4 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆35Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- ☆18Updated last year
- Reinforcement learning prioritizes general applicability in reaction optimization☆15Updated 4 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- ☆11Updated last month
- Generate 3D transition state geometries with GNNs☆12Updated 3 years ago
- Yet another ML method comparison☆17Updated last year
- Data and model repository for the ASKCOS application☆13Updated 2 years ago
- A Python toolbox to work with molecular similarity☆30Updated last month