Implement RFDiffusion and RFDiffusion All-Atom in DeepChem
Contributor: chidwipak
RFDiffusion (Watson et al., Nature 2023) is the state-of-the-art protein backbone diffusion model but DeepChem currently has no protein structure...
Science and medicine
DeepChem
Democratize AI for drug discovery.
Technologies
HuggingFacenumpyPythonpytorch
Topics
artificial intelligencebiologychemistryDrug Discoverymaterials science
- Total projects
- 19
- Years participating
- 3
- Most recent
- 2026
Participation history
Historical projects
OLMo Support For 7B models In DeepChem
Contributor: Prisha Priyadarshini
According to the Google Summer of Code (GSoC) project ideas listed for One proposed DeepChem project involves adding support for the OLMo Large...
Machine Learning Interatomic Potentials (MLIP) in DeepChem using E(3)-Equivariant Neural Networks
Contributor: Satvik Mittal
This project aims to develop a native PyTorch-based Machine Learning Interatomic Potential (MLIP) framework within DeepChem, enabling efficient...
DeepChem-Compatible RFDiffusion Implementation
Contributor: Shubham Bari
This project aims to implement state-of-the-art protein design models, RFDiffusion and RFDiffusion-2, within the DeepChem framework using a clean,...
Single Cell and DNA Foundation Models
Contributor: Shubhang Sinha
DeepChem supports transformer-based foundation models for chemistry (ChemBERTa, MolFormer) but has no equivalent for genomic data. This project fills...
Hamiltonian Neural Networks
Contributor: Abhay_Shinde
This project aims to implement Hamiltonian Neural Networks (HNN) within the DeepChem framework using PyTorch. HNNs are designed to model physical...
Model-Parallel DeepChem Model Training
Contributor: Bhuvanmdev
This project aims to significantly enhance the DeepChem library by integrating PyTorch Lightning to enable efficient multi-GPU training. Currently,...
Porting Chemception Model to PyTorch
Contributor: Bibhusundar Mohapatra
This project ports the Chemception model—a deep CNN for molecular property prediction—from TensorFlow to PyTorch.DeepChem has been shifting its...
Integrating Single Cell RNA-seq modeling into Deepchem
Contributor: Harindhar
This project proposes integrating ACTINN, a neural network for automated cell type identification in single-cell RNA sequencing (scRNA-seq) data,...
Implement a Wishlist Model - Fourier Neural Operator
Contributor: Shrisharanyan Vasu
This project aims to implement the Fourier Neural Operator (FNO) in DeepChem, expanding its support for solving complex partial differential...
Developing Modality Support for Antibody Drug Conjugates (ADCs)
Contributor: Sonali Lipsa Patra
Antibody-Drug Conjugates (ADCs) represent a promising class of cancer therapeutics designed to selectively target cancer cells while minimizing...
Protein Language Modeling
Contributor: Shivasankaran Vanaja Pandi
The project aims to integrate a protein language model (PLM) into the DeepChem library through HuggingFace APIs and PyTorch. The project would...
Developing Modality Support for PROTACs
Contributor: David_Zhang
PROTACs represent a very promising emerging drug modalities. Traditional modalities, small-molecule drugs, for example, or monoclonal antibodies, are...
Target Conditioned Antibody Sequence Generation Using Protein Language Models
Contributor: Dhuvi Karthikeyan
Monoclonal antibodies (mAbs) are a potent therapeutic because of their ability to precisely target molecular surfaces at a sub-protein level...
Torch compile and PyTorch 2.2.0
Contributor: Gautham Krishnan
This project aims to integrate the torch.compile function released in PyTorch 2.0 into DeepChem's PyTorch models, unlocking significant performance...
Porting the Smiles2Vec Model from Tensorflow to Pytorch
Contributor: Harishwar Adithya S
In this project, we aim to port DeepChem Models from Tensorflow to Pytorch. I want to select Chemnet Models model to work with. I want to put the...
Incorporating Polymer Representation in DeepChem for Drug Delivery and Material Science Support
Contributor: Debasish Mohanty
Current methods in the DeepChem library struggle to understand complex polymers, limiting their application in drug delivery and materials science....
DeepChem meets Hugging Face pLM ESM-2: Predicting protein binding sites. A tutorial.
Contributor: Elisa Gómez de Lope
Protein-ligand interactions play a crucial role in various biological processes, and accurately predicting protein binding sites, where ligand...
Drug Target Selection and Validation
Contributor: Anamika_Yadav
The project aims to integrate ConPLex for target selection and ESM for target validation into DeepChem, addressing the need for target selection and...