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Learning Matter @ MIT · GitHub

Learning Matter @ MIT

Rafael Gomez-Bombarelli Group @ MIT

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NeuralForceField NeuralForceField Public

Neural Network Force Field based on PyTorch

Jupyter Notebook 293 61
geom geom Public

GEOM: Energy-annotated molecular conformations

Jupyter Notebook 256 34
AtomisticSkills AtomisticSkills Public

Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)

Python 154 23
peptimizer peptimizer Public

Peptide optimization with Machine Learning

Jupyter Notebook 83 30
PatentChem PatentChem Public

Downloads USPTO patents and finds molecules related to keyword queries

Python 77 8
liflow liflow Public

Flow matching for accelerated simulation of atomic transport

Python 69 5

Repositories

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ReactionGraphNeuralNetwork Public
Graph Neural Network to predict the reaction related properties for reinforcement learning

learningmatter-mit/ReactionGraphNeuralNetwork's past year of commit activity

Python 2 MIT 0 0 0 Updated Aug 27, 2026
AtomisticSkills Public
Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)

learningmatter-mit/AtomisticSkills's past year of commit activity

Python 154 MIT 23 0 0 Updated Aug 25, 2026
peptimizer Public
Peptide optimization with Machine Learning

learningmatter-mit/peptimizer's past year of commit activity

Jupyter Notebook 83 MIT 30 0 0 Updated Aug 21, 2026
NeuralForceField Public
Neural Network Force Field based on PyTorch

learningmatter-mit/NeuralForceField's past year of commit activity

Jupyter Notebook 293 MIT 61 4 1 Updated Jul 13, 2026
alm Public
Atomistic Language Models unify natural language and atomistics to understand, generate, and optimize materials. https://arxiv.org/abs/2606.21395

learningmatter-mit/alm's past year of commit activity

Python 4 Apache-2.0 0 0 0 Updated Jun 27, 2026
RLVacDiffSim Public
Reinforcement learning driven simulation of vacancy diffusion

learningmatter-mit/RLVacDiffSim's past year of commit activity

Python 4 3 0 0 Updated May 31, 2026
HiTPoly Public
A platform for setting up high throughput polymer electrolyte MD simulations.

learningmatter-mit/HiTPoly's past year of commit activity

Python 23 MIT 4 0 1 Updated May 9, 2026
FROMP-from-monomer Public
Mechanism-based reaction-diffusion model to predict FROMP front propagation from monomer molecular descriptors.

learningmatter-mit/FROMP-from-monomer's past year of commit activity

Python 1 MIT 0 0 0 Updated Apr 20, 2026
ligpargen Public
Update LigParGen version from Leela Sriram Dodda

learningmatter-mit/ligpargen's past year of commit activity

Python 0 0 1 0 Updated Mar 31, 2026
XRD-GD Public
Code for XRD-based structure optimization that was used in the study presented in "The Loss Landscape of Powder X-Ray Diffraction-Based Structure Optimization Is Too Rough for Gradient Descent".

learningmatter-mit/XRD-GD's past year of commit activity

Python 9 MIT 0 0 0 Updated Mar 30, 2026

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