Chemical Property ML ML Frameworks

Tools for predicting molecular and material properties using machine learning, including frameworks, structures, and spectra. Focuses on chemistry-specific ML applications. Does NOT include general drug discovery pipelines, protein design, or sequence-based predictions.

There are 253 chemical property ml frameworks tracked. 9 score above 70 (verified tier). The highest-rated is deepmodeling/deepmd-kit at 89/100 with 1,892 stars and 7,196 monthly downloads. 4 of the top 10 are actively maintained.

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#	Framework	Score	Tier	Stars	Language
1	deepmodeling/deepmd-kit A deep learning package for many-body potential energy representation and...	89	Verified	1,892	Python
2	chemprop/chemprop Message Passing Neural Networks for Molecule Property Prediction	81	Verified	2,289	Python
3	deepchem/deepchem Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials...	80	Verified	6,595	Python
4	mir-group/nequip NequIP is a code for building E(3)-equivariant interatomic potentials	80	Verified	878	Python
5	CederGroupHub/chgnet Pretrained universal neural network potential for charge-informed atomistic...	75	Verified	368	Python
6	microsoft/mattersim MatterSim: A deep learning atomistic model across elements, temperatures and...	74	Verified	520	Jupyter Notebook
7	aiqm/torchani TorchANI 2.0 is an open-source library that supports training, development,...	72	Verified	540	Python
8	janosh/pymatviz A toolkit for visualizations in materials informatics.	70	Verified	306	Python
9	Acellera/moleculekit MoleculeKit: Your favorite molecule manipulation kit	70	Verified	236	Python
10	luigibonati/mlcolvar A unified framework for machine learning collective variables for enhanced...	69	Established	134	Python
11	metatensor/metatrain Train, fine-tune, and manipulate machine learning models for atomistic systems	69	Established	61	Python
12	janosh/matbench-discovery An evaluation framework for machine learning models simulating...	68	Established	214	Python
13	whitead/dmol-book Deep learning for molecules and materials book	67	Established	720	Jupyter Notebook
14	hachmannlab/chemml ChemML is a machine learning and informatics program suite for the chemical...	67	Established	172	Python
15	scikit-fingerprints/scikit-fingerprints Scikit-learn compatible library for molecular fingerprints and chemoinformatics	65	Established	337	Python
16	atomicarchitects/nequix [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a...	64	Established	68	Python
17	ddmms/ml-peg ML Performance and Extrapolation Guide	64	Established	33	Python
18	torchmd/torchmd End-To-End Molecular Dynamics (MD) Engine using PyTorch	62	Established	688	Python
19	zincware/IPSuite Machine Learned Interatomic Potential Tools	61	Established	24	Python
20	DLS5-Omics/multimolecule Accelerate Molecular Biology Research with Machine Learning	60	Established	50	Python
21	atomistic-machine-learning/schnetpack SchNetPack - Deep Neural Networks for Atomistic Systems	60	Established	912	Python
22	thomas0809/MolScribe Robust Molecular Structure Recognition with Image-to-Graph Generation	58	Established	277	Python
23	hackingmaterials/matminer Data mining for materials science	57	Established	576	HTML
24	liugangcode/torch-molecule torch-molecule is a deep learning package for molecular discovery, designed...	57	Established	314	Python
25	uf3/uf3 UF3: a python library for generating ultra-fast interatomic potentials	57	Established	70	Python
26	licheng-xu-echo/RXNGraphormer Official implementation of "A unified pre-trained deep learning framework...	56	Established	35	Jupyter Notebook
27	yoshida-lab/XenonPy XenonPy is a Python Software for Materials Informatics	56	Established	149	Jupyter Notebook
28	akensert/molgraph Graph neural networks for molecular machine learning: Implemented and...	55	Established	62	Python
29	wolearyc/ramannoodle Efficiently compute off-resonance Raman spectra from first principles...	54	Established	8	Python
30	AstraZeneca/chemicalx A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)	54	Established	771	Python
31	materialyzeai/maml Python for Materials Machine Learning, Materials Descriptors, Machine...	53	Established	449	Jupyter Notebook
32	lab-cosmo/upet Universal interatomic potentials for advanced materials modeling	53	Established	172	Python
33	barahona-research-group/RamanSPy RamanSPy: An open-source Python package for integrative Raman spectroscopy...	53	Established	173	Jupyter Notebook
34	zmyybc/AlphaNet A Local Frame-based Atomistic Potential	52	Established	119	Python
35	materialsproject/matbench Matbench: Benchmarks for materials science property prediction	51	Established	190	Python
36	jvalegre/robert Automated machine learning protocols that start from CSV databases of...	51	Established	51	Python
37	microsoft/molecule-generation Implementation of MoLeR: a generative model of molecular graphs which...	51	Established	319	Python
38	deepmodeling/DeePTB DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio...	51	Established	102	Python
39	xiaohang007/SLICES SLICES: An Invertible, Invariant, and String-based Crystal Representation...	51	Established	140	Python
40	Kohulan/DECIMER-Image-Segmentation Chemical structure detection and segmentation tool for Journal articles.	50	Established	138	Jupyter Notebook
41	ppdebreuck/modnet MODNet: a framework for machine learning materials properties	50	Established	106	Jupyter Notebook
42	lab-cosmo/torch-pme Particle-mesh based calculations of long-range interactions in PyTorch	50	Established	76	Python
43	mir-group/allegro Allegro is an open-source code for building highly scalable and accurate...	50	Established	467	Python
44	sparks-baird/mat_discover A materials discovery algorithm geared towards exploring high-performance...	49	Emerging	46	Python
45	NU-CUCIS/ElemNet Deep Learning the Chemistry of Materials From Only Elemental Composition for...	49	Emerging	102	Jupyter Notebook
46	Degiacomi-Lab/molearn protein conformational spaces meet machine learning	49	Emerging	50	Python
47	JacksonBurns/fastprop Fast Molecular Property Prediction with mordredcommunity	49	Emerging	58	Python
48	lanl/hippynn python library for atomistic machine learning	49	Emerging	94	Python
49	WMD-group/PDynA Python package to analyse the structural dynamics of perovskites	49	Emerging	50	Python
50	kaist-amsg/LocalRetro Retrosynthesis prediction for organic molecules with LocalRetro	48	Emerging	109	Jupyter Notebook
51	atomind-ai/mlip-arena 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning...	48	Emerging	92	Jupyter Notebook
52	sustainable-processes/summit Optimising chemical reactions using machine learning	48	Emerging	141	Jupyter Notebook
53	mala-project/mala Materials Learning Algorithms. A framework for machine learning materials...	48	Emerging	98	Python
54	BioSystemsUM/DeepMol DeepMol: A Machine and Deep Learning Framework for Computational Chemistry	47	Emerging	171	Python
55	huzongxiang/MatDGL MatDGL is a neural network package that allows researchers to train custom...	47	Emerging	52	Python
56	paucablop/chemotools Integrate your chemometric tools with the scikit-learn API 🧪 🤖	47	Emerging	72	Python
57	dralgroup/mlatom AI-enhanced computational chemistry	47	Emerging	137	Python
58	JacksonBurns/fastsolv fastsolv python package, website, and paper code	47	Emerging	40	Jupyter Notebook
59	Eipgen/Neural-Network-Models-for-Chemistry A collection of Neural Network Models for chemistry	46	Emerging	185	—
60	shenwanxiang/bidd-molmap MolMapNet: An Efficient ConvNet with Knowledge-based Molecular...	46	Emerging	145	Jupyter Notebook
61	mir-group/pair_nequip_allegro LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials	46	Emerging	61	C++
62	general-molecular-simulations/so3lr SO3krates and Universal Pairwise Force Field for Molecular Simulation	46	Emerging	203	Python
63	MLCIL/scikit-fingerprints Scikit-learn compatible library for molecular fingerprints and chemoinformatics	46	Emerging	352	Python
64	ALebrun-108/BoxSERS Python package that provides a full range of functionality to process and...	45	Emerging	74	Jupyter Notebook
65	molmod/psiflow scalable molecular simulation	45	Emerging	140	Python
66	SINGROUP/dscribe DScribe is a python package for creating machine learning descriptors for...	45	Emerging	463	C++
67	vldgroup/graph-pes train and use graph-based ML models of potential energy surfaces	45	Emerging	122	Python
68	cthoyt/chembl-downloader Write reproducible code for getting and processing ChEMBL	45	Emerging	88	Jupyter Notebook
69	aronwalsh/MLforMaterials Online resource for a practical course in machine learning for materials...	45	Emerging	135	Jupyter Notebook
70	lab-cosmo/atomistic-cookbook A collection of simulation recipes for the atomic-scale modeling of...	44	Emerging	39	Python
71	awslabs/dgl-lifesci Python package for graph neural networks in chemistry and biology	44	Emerging	793	Python
72	chainer/chainer-chemistry Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry	44	Emerging	688	Python
73	Jiaxuan-Ma/MatDesign MatDesign: a programming-free AI platform to predict and design materials	44	Emerging	82	Python
74	deepmodeling/Uni-Mol Official Repository for the Uni-Mol Series Methods	44	Emerging	1,076	Python
75	molecularsets/moses Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models	44	Emerging	958	Python
76	materialyzeai/megnet Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals	44	Emerging	552	Jupyter Notebook
77	pycroscopy/pycroscopy Scientific analysis of nanoscale materials imaging data	44	Emerging	274	Jupyter Notebook
78	ARY2260/openpom Replication of the Principal Odor Map paper by Brian K. Lee et al. (2023).	44	Emerging	41	Jupyter Notebook
79	Augus1999/bayesian-flow-network-for-chemistry ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in...	43	Emerging	28	Python
80	ACEsuit/mace-foundations MACE foundation models (MP, OMAT, mh-1)	43	Emerging	211	Shell
81	microsoft/Graphormer Graphormer is a general-purpose deep learning backbone for molecular modeling.	42	Emerging	2,427	Python
82	yuyangw/MolCLR Implementation of MolCLR: "Molecular Contrastive Learning of Representations...	42	Emerging	318	Python
83	tsyet12/Chemsy A Minimalistic Automatic Framework for Chemometrics and Machine Learning	42	Emerging	11	Python
84	materialyzeai/m3gnet Materials graph network with 3-body interactions featuring a DFT surrogate...	42	Emerging	314	Python
85	materialsinnovation/pymks Materials Knowledge System in Python	42	Emerging	121	Jupyter Notebook
86	AIRI-Institute/nablaDFT nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction...	41	Emerging	227	Python
87	mrodobbe/chemperium Machine learning for molecular property prediction	41	Emerging	9	Python
88	Mariewelt/OpenChem OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research	41	Emerging	738	Python
89	Exabyte-io/esse JSON schemas and examples representing structural data, characteristic...	41	Emerging	7	Python
90	DSPsleeporg/smiles-transformer Original implementation of the paper "SMILES Transformer: Pre-trained...	40	Emerging	354	Jupyter Notebook
91	atomicarchitects/equiformer [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer...	40	Emerging	274	Python
92	markovmodel/deeptime Deep learning meets molecular dynamics.	40	Emerging	186	Jupyter Notebook
93	lanl/minervachem a python library for cheminformatics and machine learning	40	Emerging	17	Python
94	KeenThera/SECSE Systemic Evolutionary Chemical Space Exploration for Drug Discovery	39	Emerging	87	Python
95	CompOmics/molcraft A python package for building powerful molecular graph neural networks for...	39	Emerging	1	Python
96	Shihang-Wang-58/DeepSA A Deep-learning Driven Predictor of Compound Synthesis Accessibility	39	Emerging	40	Python
97	lipelopesoliveira/pyCOFBuilder A package for Covalent Organic Frameworks structure assembly based on...	39	Emerging	63	Python
98	XiaqiongFan/DeepRaman A Universal and Accurate Method for Easily Component identification in Raman...	39	Emerging	35	Python
99	Rutgers-ZRG/EosNet EOSNet: Graph neural network with Gaussian Overlap Matrix (GOM) fingerprints...	39	Emerging	7	Python
100	thomas0809/RxnScribe A Sequence Generation Model for Reaction Diagram Parsing	38	Emerging	107	Jupyter Notebook
101	rnepal2/Solubility-Prediction-with-Graph-Neural-Networks GNN, GCN, Molecular Solubility, RDKit, Cheminformatics	38	Emerging	48	Jupyter Notebook
102	mcwdsi/bam2tensor Convert methylation data to sparse objects for machine learning.	38	Emerging	1	Python
103	txie-93/gdynet Unsupervised learning of atomic scale dynamics from molecular dynamics.	38	Emerging	85	Jupyter Notebook
104	basf/mlipx Machine-Learned Interatomic Potential eXploration (mlipx) is designed at...	38	Emerging	96	Python
105	ncfrey/litmatter Rapid experimentation and scaling of deep learning models on molecular and...	37	Emerging	76	Jupyter Notebook
106	sparks-baird/xtal2png Encode/decode a crystal structure to/from a grayscale PNG image for direct...	37	Emerging	39	Python
107	lab-cosmo/flashmd A universal ML model to predict molecular dynamics trajectories with long time steps	37	Emerging	41	Python
108	josejimenezluna/delfta Δ-QML for medicinal chemistry	37	Emerging	108	Python
109	mlacs-developers/mlacs A python library for machine-Learning assisted canonical sampling	37	Emerging	9	Python
110	HongxinXiang/ImageMol ImageMol is a molecular image-based pre-training deep learning framework for...	37	Emerging	56	Python
111	XieResearchGroup/Physics-aware-Multiplex-GNN Source code for "A universal framework for accurate and efficient geometric...	36	Emerging	72	Python
112	lamalab-org/PolyMetriX PolyMetriX is a comprehensive Python library that powers the entire machine...	36	Emerging	40	Python
113	icanswim/qchem An exploration of the state of the art in the application of data science to...	36	Emerging	13	Jupyter Notebook
114	aksub99/molecular-vae Pytorch implementation of the paper "Automatic Chemical Design Using a...	36	Emerging	71	Jupyter Notebook
115	mir-group/allegro-pol NequIP extension package that adapts the Allegro equivariant GNN...	35	Emerging	34	Python
116	wengroup/matten MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials	35	Emerging	44	Python
117	vsomnath/graphretro Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)	35	Emerging	58	Python
118	learningmatter-mit/uvvisml Predict optical properties of molecules with machine learning.	35	Emerging	35	Jupyter Notebook
119	roitberg-group/torchani-amber Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular...	35	Emerging	12	Fortran
120	EasonYD88/Compuchem_selflearn_resources A structured, community-driven learning hub for computational chemistry,...	34	Emerging	35	—
121	svats73/mdml mdml: Deep Learning for Molecular Simulations	34	Emerging	53	Python
122	chembl/chembl_multitask_model Target prediction multitask neural network, with examples running it in...	34	Emerging	20	Python
123	PhasesResearchLab/AMMap Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic,...	34	Emerging	8	Jupyter Notebook
124	angeloziletti/ai4materials Deep learning for crystal-structure recognition and analysis of atomic structures	34	Emerging	42	Jupyter Notebook
125	Gressling/examples Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2,...	34	Emerging	16	Jupyter Notebook
126	lamalab-org/mofdscribe An ecosystem for digital reticular chemistry	33	Emerging	52	Python
127	jsunn-y/PolymerGasMembraneML A machine-learning implementation that learns generalizable, interpretable...	33	Emerging	40	Python
128	yvquanli/GLAM Code for "An adaptive graph learning method for automated molecular...	33	Emerging	40	Python
129	nguyen-group/GNNOpt Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of...	33	Emerging	33	Jupyter Notebook
130	MilesZhao/PGCGM Source code for generating materials with 20 space groups using PGCGM	32	Emerging	34	Python
131	mdsunivie/deeperwin DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x...	32	Emerging	67	Python
132	Minoru938/CSPML Original implementation of CSPML	32	Emerging	29	Jupyter Notebook
133	rpoteau/pyPhysChem Python in the physical chemistry lab	32	Emerging	11	Jupyter Notebook
134	roitberg-group/legolas Protein chemical shift prediction with PyTorch	32	Emerging	8	Python
135	EAGG-UF/PRIMME The repository for the Physics-Regulated Interpretable Machine Learning...	32	Emerging	15	Jupyter Notebook
136	CederGroupHub/s4 Solid-state synthesis science analyzer. Thermo, features, ML, and more.	32	Emerging	26	Jupyter Notebook
137	atomicarchitects/symphony [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics...	32	Emerging	28	Python
138	coleygroup/desp Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search...	32	Emerging	29	Python
139	lamm-mit/FieldPredictorGAN Deep learning model to predict complex stress and strain fields in...	32	Emerging	29	Python
140	olsenlabmit/BCDB The Block Copolymer Phase Behavior Database (BCDB)	31	Emerging	20	Python
141	enveda/ccs-prediction Evaluating the generalizability of graph neural networks for predicting...	31	Emerging	3	Jupyter Notebook
142	Frank-LIU-520/DeepMoleNet Deep learning for molecules quantum chemistry properties prediction	31	Emerging	40	Python
143	licheng-xu-echo/SyntheticSpacePrediction This is a repository for paper "Enantioselectivity prediction of...	30	Emerging	10	Jupyter Notebook
144	MarkusFerdinandDablander/ECFP-Sort-and-Slice Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for...	30	Emerging	10	Jupyter Notebook
145	UAMCAntwerpen/2040FBDBIC This repository contains all the course materials that are used in the...	30	Emerging	9	Jupyter Notebook
146	theGreatHerrLebert/ionmob An open-source prediction framework for peptide ion collision cross section...	29	Experimental	15	Python
147	emmaking-smith/SET_LSF_CODE The code corresponding to Predictive Minisci Late Stage Functionalization...	29	Experimental	12	Python
148	Henrium/MolSets Molecular graph deep sets learning for mixture property modeling.	29	Experimental	32	Python
149	AGI-init/XRDs The repo for x-ray diffraction pattern crystallography via deep learning.	29	Experimental	14	Python
150	emmaking-smith/Modular_Latent_Space The code corresponding to Transfer Learning for a Foundational Chemistry Model	29	Experimental	12	Python
151	aravindhnivas/ChemXploreML Machine learning desktop application for molecular property prediction and analysis	28	Experimental	21	Svelte
152	janosh/ffonons Phonons from ML force fields	28	Experimental	23	Python
153	diegonti/mxgap MXgap is a Machine Learning tool for quickly predicting the bandgap of MXene...	28	Experimental	7	Python
154	lfkrapp/kitchenware A Python toolkit for processing and analyzing molecular structures,...	27	Experimental	3	Python
155	cseeg/DiSCoVeR-SuperCon-NOMAD-SMACT Composition-based predictions for chemically novel, high-temperature superconductors.	27	Experimental	9	Jupyter Notebook
156	structflo/structflo-cser Chemical structure-label pair extraction from scientific documents.	26	Experimental	2	Jupyter Notebook
157	lee-jwon/FragFM Official implementation of "FragFM: Hierarchical Framework for Efficient...	26	Experimental	6	Python
158	CompPhotoChem/SPaiNN Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine...	26	Experimental	5	Jupyter Notebook
159	Zhang-Zhiyuan-zzy/hotpot A python package designed to communicate among various chemical and...	26	Experimental	15	Python
160	kwankoravich/capturing_CO2_working_cap_MOFs This project is a part of competition of Thailand Machine Learning for...	26	Experimental	8	Jupyter Notebook
161	kaist-amsg/LocalTransform Predicting Organic Reactivity with LocalTransform	26	Experimental	52	Jupyter Notebook
162	marco-hoffmann/GRAPPA A GNN model for the prediction of pure component vapor pressures.	25	Experimental	13	Python
163	kanojikajino/ml4chem 「機械学習による分子最適化」のサポートページ	25	Experimental	12	Python
164	DrAdrianDC/DFT-and-ML Density Functional Theory (DFT) meets Machine Learning for a Computational...	25	Experimental	5	Jupyter Notebook
165	Songyosk/UVVIS Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules...	24	Experimental	14	Python
166	LamineTourelab/MOGONET MOGONET (Multi-Omics Graph cOnvolutional NETworks) is multi-omics data...	24	Experimental	17	Jupyter Notebook
167	NUGRAHA18/chemical_discovery_ai AI-powered chemical discovery platform using multi-agent system. Generate...	24	Experimental	1	JavaScript
168	lab-mids/matnexus MatNexus is an end-to-end software for the automated collection and analysis...	24	Experimental	3	HTML
169	atomsandbits/atomsandbits atoms+bits is an open source, deep learning based chemical discovery...	23	Experimental	2	JavaScript
170	gmum/umwpl2021 The repository of the course "Machine Learning in Drug Design" at the...	23	Experimental	10	Jupyter Notebook
171	chenggoj/iGAM-MSI iGAM-MSI is a repository containing code and trained machine learning models...	23	Experimental	8	Python
172	JayLau123/Machine-learning-for-Materials CGCNN for inorganic solid materials	23	Experimental	10	Jupyter Notebook
173	loryruta/molgena An attempt into Molecule Generation	23	Experimental	6	Python
174	ravipurohit1991/lauetoolsnn A neural network implementation of Laue Pattern indexing	23	Experimental	6	Jupyter Notebook
175	Noel-Research-Group/Robochem_Flex RoboChem-Flex is a low-cost, modular self-driving laboratory platform...	23	Experimental	1	Python
176	StarxSky/catechol-benchmark The official implementation of the paper : "Learning Continuous Solvent...	23	Experimental	1	Python
177	sblisesivdin/nanoworks Nanoworks is a unified, high-level Python interface for conducting Density...	23	Experimental	1	Python
178	RyotaroOKabe/phonon_prediction We present the virtual node graph neural network (VGNN) to address the...	22	Experimental	23	Jupyter Notebook
179	jzhang-github/HECC_phase_prediction Machine learning models for predicting the single-phase synthesizability of...	22	Experimental	10	PureBasic
180	WSU-Carbon-Lab/dft-learn Machine Learning from DFT calculations on organic molecules.	22	Experimental	—	Jupyter Notebook
181	aayushkrm/auto-cheminstruct Automated pipeline to generate, validate, and annotate LLM-generated...	22	Experimental	—	Python
182	sophiamjiali/MethylTrain A Python package for DNA methylation data engineering for machine learning workflows	22	Experimental	—	Jupyter Notebook
183	lgunhee428-svg/BNNT-TC-Prediction ML prediction of thermal conductivity in BNNT/Polymer composites	22	Experimental	—	—
184	YoujiaZhang/SigmaCCS [Communications Chemistry 2023] Highly accurate and large-scale collision...	22	Experimental	60	Jupyter Notebook
185	kazumasa-okamoto/ReactionT5-bo-yield Bayesian optimization of reaction conditions using the pretrained...	22	Experimental	—	Jupyter Notebook
186	he80/FTIR-AI-Engine An open-source, AI-powered FTIR spectroscopy pipeline for polymer engineers....	22	Experimental	—	—
187	siliconworkshop/VS3L 🔬 Enable calibration transfer in vibrational spectroscopy using...	22	Experimental	—	Python
188	croncagl/ML-potential-training---CP2K-LAMMPS-MACE A workflow for training MACE machine learning potentials using CP2K and LAMMPS	22	Experimental	—	Python
189	SHEDOOMTC/When-Patterns-have-no-Meaning How much Information can we extract from MD trajectories to understand...	22	Experimental	—	Shell
190	raulorteg/molminer MolMiner, a generative model for fragment-based, 3D-aware, inverse...	22	Experimental	12	Python
191	Mesbah-Lab-UCB/DFT-microkinetic A Study on the Role of Electric Field in Low-Temperature Plasma Catalytic...	22	Experimental	1	Fortran
192	igashov/RetroBridge RetroBridge: Markov Bridge Model for Retrosynthesis Planning	22	Experimental	34	Python
193	mr1139/Melting-Point-Prediction-Using-Ensemble-ML 🧪 Predict melting points of organic compounds using ensemble machine...	22	Experimental	—	Jupyter Notebook
194	tytolabs/umst-prototype UMST: Physics-Gated AI for Material Design - Hybrid AI framework enforcing...	21	Experimental	2	Rust
195	nguyen-group/MLRaman Rapid Machine Learning–Driven Detection of Pesticides and Dyes Using Raman...	21	Experimental	2	Jupyter Notebook
196	lias-laboratory/biogitom BioGITOM: Matching Biomedical Ontologies with Graph Isomorphism Transformer	21	Experimental	15	Jupyter Notebook
197	sinatayebati/CladNet-ML-for-AM A hybrid machine learning framework for clad characteristics prediction in...	21	Experimental	8	Jupyter Notebook
198	beingujjwalraj/Multiscale-Modelling-of-Material-Using-Machine-Learning This repository demonstrates multiscale modeling of copper heat pipes using...	21	Experimental	8	Jupyter Notebook
199	mukherjee07/Active-Learning-for-multicomponent-adsorption-in-a-MOF An Active learning algorithm for multi-component adsorption prediction in MOF	21	Experimental	10	Python
200	Songyosk/ML4SMILES Automatic Prediction of Molecular Properties Using Substructure Vector...	20	Experimental	12	Python
201	lowkc/solv_gnn GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL	20	Experimental	14	Jupyter Notebook
202	truejulosdu13/NiCOlit Repository for the featurization of the NiCOlit reaction dataset and machine...	20	Experimental	14	Jupyter Notebook
203	MysterionRise/molecule-detection Different prototypes for detecting chemical graph presentation of the...	20	Experimental	1	TypeScript
204	jpetr1982/molecular-soludability- Predicting Molecular Solubility (LogS) for drug discovery using Random...	19	Experimental	—	Jupyter Notebook
205	JuliusPinsker/Molecular-GNN-Explorer This project leverages a reproducible devcontainer environment, making it...	19	Experimental	—	Python
206	bslhrzg/cigen Machine learning generation of Slater Determinants in the Configuration...	19	Experimental	2	Fortran
207	Shakti-95/Data-and-Codes-for-Experimentally-Validated-Inverse-design-of-Multi-Property-Fe-Co-Ni-alloys Data and Codes for Experimentally Validated Inverse design of Multi-Property...	19	Experimental	5	HTML
208	zihao-jing/MuMo Official repo of the paper "Multimodal Molecular Representation Learning via...	18	Experimental	3	Python
209	hasanulmukit/smiles2dta-demo A Streamlit app for predicting drug-target binding affinity using a trained...	18	Experimental	4	Jupyter Notebook
210	Jie-Lii/DeepASMM DeepASMM (Deep Learning Driven Autonomous and Synergic Motif Mining...	18	Experimental	3	Python
211	mitkeng/peas A user-friendly application for precise conformation sampling	18	Experimental	4	Jupyter Notebook
212	ranndip/project_page Webpage for RANN interatomic potential	18	Experimental	3	—
213	soap-tastes-ok/thermo-ml Thermodynamics powered by Machine Learning	18	Experimental	11	Python
214	eltonpan/zeosyn_dataset ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning...	18	Experimental	30	Jupyter Notebook
215	Gaurav-Kushwaha-1225/NeurIPS-Open-Polymer-Prediction-2025 NeurIPS Open Polymer Prediction 2025 - Complete Solution Documentation	17	Experimental	2	Jupyter Notebook
216	HySonLab/Polymers Multimodal Machine Learning for Soft High-k, Low-Modulus Polymers under Data Scarcity	17	Experimental	3	Python
217	sfalmo/NeuralDFT-Tutorial Neural functional theory for inhomogeneous fluids - Tutorial	17	Experimental	15	Jupyter Notebook
218	XYLiu9357/optimof Metal organic framework screening powered by deep learning	15	Experimental	—	C++
219	Xeposem/lithium-cathode-ml Predicting lithium cathode properties (voltage, capacity, formation energy,...	15	Experimental	1	Python
220	ting2025/MechDataExtractor Image pretreatment for OSCR tasks especially for task related to molecular...	15	Experimental	7	Python
221	stefanbringuier/ORB-LAMMPS-PATCH Adds Orb Model functionality to LAMMPS via Python wrapping	15	Experimental	15	C++
222	molML/deep-cocrystal The official codebase of the paper "Deep Supramolecular Language Processing...	15	Experimental	6	PureBasic
223	rouyang2017/RBH_for_Cation_Ordering Recommendation-based Basin-Hopping for cation ordering optimization	15	Experimental	2	Fortran
224	ALPHAPhoenix007/MatterGen MatterGen is an AI-powered material property prediction system that analyzes...	14	Experimental	—	Python
225	Ggross98/DC-MTL A multi-task learning framework for prediction of VOCs oxidation rate constants	14	Experimental	—	—
226	Shiska07/Cheminformatics-and-Drug-Discovery This repository contains notebooks that will guide you through the process...	14	Experimental	7	Jupyter Notebook
227	Ggross98/IMI-NO3 Prediction of NO3 oxidation rate constants in aerosol liquid water	14	Experimental	—	Python
228	Invasive-soda349/ml-ims 🤖 Simplify machine learning integration and management with ml-ims for...	14	Experimental	—	—
229	krompirko50999/mol-meltingpoint-portfolio 🔬 Predict molecular melting points with a robust machine learning pipeline...	14	Experimental	—	Jupyter Notebook
230	LeonardoSaccotelli/Crystal-Structures-Parameters-Prediction-with-Multi-Output-Regression-Neural-Network Preliminary investigation of machine learning techniques to perform...	14	Experimental	1	Jupyter Notebook
231	mitkeng/SEER Gas phase molecular charge state predictor	14	Experimental	3	Jupyter Notebook
232	yunchimaxwelllo/Bandgap-Predictor Multimodal Deep Learning pipeline for crystalline bandgap prediction....	14	Experimental	—	Jupyter Notebook
233	HowardLi1984/ECDFormer 【Nature Computational Science 2025🔥】Deep peak property learning for...	14	Experimental	51	Python
234	phatdatnguyen/JadeChem A Windows GUI software for performing machine learning (ML) tasks in chemistry.	14	Experimental	3	C#
235	SCiarella/TLS_ML_exploration Active learning to explore glassy landscapes	14	Experimental	10	Python
236	edwardning/ML_RateConstants A machine learning method to predict rate constants for various reactions in...	13	Experimental	10	Python
237	Swordshinehjy/ML_perovskite_buired_interface machine learning for the buried-interface engineering by organic modifiers	13	Experimental	6	Jupyter Notebook
238	JakubMartinka/Fulvene-ML-FSSH Repository associated with article "A Descriptor Is All You Need: Accurate...	13	Experimental	2	Jupyter Notebook
239	agenerale/inverse-micro This repository contains code for a project in order to identify a...	13	Experimental	2	Python
240	BioSystemsUM/DeepSweet A Machine and Deep Learning pipeline to classify sweetness	13	Experimental	6	Jupyter Notebook
241	Jeremy1189/NiCoCr--Short-range-order This code show how to combine the Machine learning with the kinetic Monte...	13	Experimental	7	Roff
242	AstyLavrinenko/Eutectic-prediction ML model based on support vector regression integrating experimental data,...	13	Experimental	10	Jupyter Notebook
243	aaburakhia/ML4MS Knowledge initiative documenting Applied AI techniques for Materials Science...	12	Experimental	1	HTML
244	xinyue123-q/Python-based-polymer-unit-recognition-script-PURS-2.0 1.The polymer-units(repeating units) are identified from the SMILES code of...	12	Experimental	4	Jupyter Notebook
245	agenerale/inverse-psp This repository contains code for a project which extends prior work in...	12	Experimental	1	Python
246	glezdiazh/MCDCALC MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool	11	Experimental	—	Java
247	gbyuvd/ChemFIE-BED-faiss-demo Demonstration of ChemFIE-BED's Use for Fast Molecular Similarity Search on...	11	Experimental	—	Jupyter Notebook
248	jauharmz/1_LogS-Predictive-Analytics This repository is an implementation of the Applied Machine Learning...	11	Experimental	—	Jupyter Notebook
249	camsai/standards CAMSAI Standards provides schemas, validation tools, and data models for...	11	Experimental	2	Python
250	andrewrgarcia/materialsML A Machine Learning Python package for materials informatics.	11	Experimental	2	Python
251	HSILA/Chemistry-Data A suite of tools for creating chemistry-related datasets for NLP tasks.	11	Experimental	—	Python
252	Sharpiless/Nanocrystals-Deep-Learning A deep learning model for predicting the size and morphology of colloidal...	11	Experimental	6	Python
253	Mr-Thiol/Automated_Computational_Workflow_for_SN2 This project implements a fully automated Python-Gaussian workflow...	10	Experimental	3	Jupyter Notebook

Comparisons in this category

nequip and nequix (80 vs 64)