Janus-Series: Unified Multimodal Understanding and Generation Models

Code for performing adversarial attacks on atomistic systems using NN potentials

Martignac: computational workflows for the Martini force field

CREST - A program for the automated exploration of low-energy molecular chemical space.

A python package for chemical space visualization.

🧡 Follow your favorites in one inbox

byteff source code

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…

This is repository to reproduce simulations and plots of our LJ solvent modeling paper (submitted to AICHE Journal, 2024 Futures)

An Integrated VMD Graphical User Interface for Molecular Packing

LAMMPS package for extensional flow fields

Molecular Property Prediction using GP with a SOAP kernel

Automated force-field parameterization software

Transformer creation from scratch using Jax.

This repository contains simulation code and numerical results presented in my article "Variational time reversal for free energy estimation in nonequilibrium steady states" with Prof. David T. Lim…

Unified machine learning model for predicting polymer properties through human language instructions

Quantifying Pairwise Chemical Similarity for Polymers

MacroSimGNN: Graph neural network approach for fast and accurate calculation of macromolecule similarity

MacroSimGNN: Graph neural network approach for fast and accurate calculation of macromolecule similarity

Python wrapper for the PubChem PUG REST API.

Python API for NIST Chemistry WebBook

A CNN approach for re-inserting atomistic detail to CG configurations

A code to generate atomic structure with symmetry

LJ_crystal

Polymer field theories with Complex Langevin Dynamics in Python