Cover Image

DeepChem Equivariant: SE(3)-Equivariant Support in an Open-Source Molecular Machine Learning Library

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Siguenza, Jose, Ramsundar, Bharath
Format:	Preprint
Published:	2025
Subjects:	Machine Learning
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

AgriVariant: Variant Effect Prediction using DeepChem-Variant for Precision Breeding in Rice
by: Bisoi, Ankita Vaishnobi, et al.
Published: (2026)

Open-Source Molecular Processing Pipeline for Generating Molecules
by: Shreyas, V, et al.
Published: (2024)

A Modular Open Source Framework for Genomic Variant Calling
by: Bisoi, Ankita Vaishnobi, et al.
Published: (2024)

Open-Source Protein Language Models for Function Prediction and Protein Design
by: Pandi, Shivasankaran Vanaja, et al.
Published: (2024)

Open Source Infrastructure for Automatic Cell Segmentation
by: Menezes, Aaron Rock, et al.
Published: (2024)

Open-Source Fermionic Neural Networks with Ionic Charge Initialization
by: Pranesh, Shai, et al.
Published: (2024)

SE(3)-Hyena Operator for Scalable Equivariant Learning
by: Moskalev, Artem, et al.
Published: (2024)

SE(3) Equivariant Augmented Coupling Flows
by: Midgley, Laurence I., et al.
Published: (2023)

MARA: Continuous SE(3)-Equivariant Attention for Molecular Force Fields
by: Leonardi, Francesco, et al.
Published: (2026)

Deepmechanics
by: Shinde, Abhay, et al.
Published: (2026)

Open source Differentiable ODE Solving Infrastructure
by: Singh, Rakshit Kr., et al.
Published: (2024)

Deep SE(3)-Equivariant Geometric Reasoning for Precise Placement Tasks
by: Eisner, Ben, et al.
Published: (2024)

Weisfeiler Leman for Euclidean Equivariant Machine Learning
by: Hordan, Snir, et al.
Published: (2024)

SE(3)-Equivariant Robot Learning and Control: A Tutorial Survey
by: Seo, Joohwan, et al.
Published: (2025)

On Universality of Deep Equivariant Networks
by: Pacini, Marco, et al.
Published: (2025)

Emergent Equivariance in Deep Ensembles
by: Gerken, Jan E., et al.
Published: (2024)

E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction
by: Mitnikov, Ilan, et al.
Published: (2024)

Equivariant Machine Learning on Graphs with Nonlinear Spectral Filters
by: Lin, Ya-Wei Eileen, et al.
Published: (2024)

EqvAfford: SE(3) Equivariance for Point-Level Affordance Learning
by: Chen, Yue, et al.
Published: (2024)

Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
by: Kong, Xiangzhe, et al.
Published: (2023)

Equivariant Machine Learning Decoder for 3D Toric Codes
by: Weissl, Oliver, et al.
Published: (2024)

Equivariant Evidential Deep Learning for Interatomic Potentials
by: Wang, Zhongyao, et al.
Published: (2026)

Equivariant Deep Weight Space Alignment
by: Navon, Aviv, et al.
Published: (2023)

An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning
by: Jiao, Rui, et al.
Published: (2024)

EquiCPI: SE(3)-Equivariant Geometric Deep Learning for Structure-Aware Prediction of Compound-Protein Interactions
by: Nguyen, Ngoc-Quang
Published: (2025)

Solving Partial Differential Equations with Equivariant Extreme Learning Machines
by: Harder, Hans, et al.
Published: (2024)

O$n$ Learning Deep O($n$)-Equivariant Hyperspheres
by: Melnyk, Pavlo, et al.
Published: (2023)

Self-supervised Pretraining for Partial Differential Equations
by: Madhavan, Varun, et al.
Published: (2024)

An Equivariance Toolbox for Learning Dynamics
by: Yang, Yongyi, et al.
Published: (2025)

Approximate Equivariance in Reinforcement Learning
by: Park, Jung Yeon, et al.
Published: (2024)

Frame-based Equivariant Diffusion Models for 3D Molecular Generation
by: Guo, Mohan, et al.
Published: (2025)

Equivariant Spherical Transformer for Efficient Molecular Modeling
by: An, Junyi, et al.
Published: (2025)

Categorical Equivariant Deep Learning: Category-Equivariant Neural Networks and Universal Approximation Theorems
by: Maruyama, Yoshihiro
Published: (2025)

Group Equivariance Meets Mechanistic Interpretability: Equivariant Sparse Autoencoders
by: Erdogan, Ege, et al.
Published: (2025)

Equivariant Offline Reinforcement Learning
by: Tangri, Arsh, et al.
Published: (2024)

SE(3)-Equivariant Ternary Complex Prediction Towards Target Protein Degradation
by: Xue, Fanglei, et al.
Published: (2025)

Direct Molecular Polarizability Prediction with SO(3) Equivariant Local Frame GNNs
by: Filling, Jean Philip, et al.
Published: (2025)

Identifiable Equivariant Networks are Layerwise Equivariant
by: Shahverdi, Vahid, et al.
Published: (2026)

Universally Invariant Learning in Equivariant GNNs
by: Cen, Jiacheng, et al.
Published: (2025)

Relaxed Equivariance via Multitask Learning
by: Elhag, Ahmed A., et al.
Published: (2024)