ConTact decomposes CDR design into surface fingerprint learning, contact prediction, and contact-gated sequence generation using distance-biased attention and weighted loss, reporting 7% RMSD and 10% F1 gains on CHIMERA-Bench.
Equiformer: Equivariant graph attention transformer for 3d atomistic graphs,
11 Pith papers cite this work. Polarity classification is still indexing.
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An O(L^3) algorithm computes contracted Clebsch-Gordan tensor products for equivariant ML potentials using a structured angular grid and spherical Poisson bracket to handle parity-odd terms at fixed CP rank.
A composition-weighted symbolic regression framework learns analytical expressions and elemental weightings from composition to predict materials properties with accuracy competitive to black-box models while producing explicit, constraint-enforcing formulas.
h-MINT improves ligand-protein binding affinity prediction by 2-4% and virtual screening metrics by 1-3% via overlapping fragment tokenization and hierarchical modeling.
A novel tri-plane equivariant volumetric grasp model adapts GIGA and IGD planners with flow matching and deformable attention to achieve higher real-time performance than non-equivariant baselines.
AgForce improves antigen-conditioned antibody design by using framework dropout, gated bottlenecks, hyperbolic cross attention, MDN sequence head with Potts-like coupling, annealed MCL, and antigen cycle consistency to achieve 8% better amino acid recovery and superior binding metrics on CHIMERA-BEN
EvoStruct integrates evolutionary priors from a protein language model with structural priors from an E(3)-equivariant GNN to raise amino acid recovery by 16% and diversity by 2.3x on CHIMERA-Bench while cutting perplexity 43%.
Fine-tuning CHGNet on OMDB data and performing site substitution on QMOF prototypes yields novel highly magnetic MOFs.
EQUIMF is a unified equivariant framework that jointly generates discrete topologies and continuous geometries in molecular graphs via synchronized MeanFlow dynamics for efficient few-step sampling.
Bayesian E(3)-equivariant MLPs with joint energy-force NLL loss achieve competitive accuracy while enabling uncertainty-guided active learning, OOD detection, and calibration.
Music102 integrates D12-equivariance into a transformer for chord progression accompaniment and shows gains over Music101 on POP909.
citing papers explorer
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ConTact: Contact-First Antibody CDR Design via Explicit Interface Reasoning
ConTact decomposes CDR design into surface fingerprint learning, contact prediction, and contact-gated sequence generation using distance-biased attention and weighted loss, reporting 7% RMSD and 10% F1 gains on CHIMERA-Bench.
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Fast contracted Clebsch--Gordan tensor products for equivariant graph neural networks
An O(L^3) algorithm computes contracted Clebsch-Gordan tensor products for equivariant ML potentials using a structured angular grid and spherical Poisson bracket to handle parity-odd terms at fixed CP rank.
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Composition-Weighted Symbolic Regression for General-Purpose Property Prediction
A composition-weighted symbolic regression framework learns analytical expressions and elemental weightings from composition to predict materials properties with accuracy competitive to black-box models while producing explicit, constraint-enforcing formulas.
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h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network
h-MINT improves ligand-protein binding affinity prediction by 2-4% and virtual screening metrics by 1-3% via overlapping fragment tokenization and hierarchical modeling.
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Equivariant Volumetric Grasping
A novel tri-plane equivariant volumetric grasp model adapts GIGA and IGD planners with flow matching and deformable attention to achieve higher real-time performance than non-equivariant baselines.
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AgForce Enables Antigen-conditioned Generative Antibody Design
AgForce improves antigen-conditioned antibody design by using framework dropout, gated bottlenecks, hyperbolic cross attention, MDN sequence head with Potts-like coupling, annealed MCL, and antigen cycle consistency to achieve 8% better amino acid recovery and superior binding metrics on CHIMERA-BEN
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EvoStruct: Bridging Evolutionary and Structural Priors for Antibody CDR Design via Protein Language Model Adaptation
EvoStruct integrates evolutionary priors from a protein language model with structural priors from an E(3)-equivariant GNN to raise amino acid recovery by 16% and diversity by 2.3x on CHIMERA-Bench while cutting perplexity 43%.
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Generation of magnetic metal-organic frameworks
Fine-tuning CHGNet on OMDB data and performing site substitution on QMOF prototypes yields novel highly magnetic MOFs.
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Equivariant Efficient Joint Discrete and Continuous MeanFlow for Molecular Graph Generation
EQUIMF is a unified equivariant framework that jointly generates discrete topologies and continuous geometries in molecular graphs via synchronized MeanFlow dynamics for efficient few-step sampling.
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Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing
Bayesian E(3)-equivariant MLPs with joint energy-force NLL loss achieve competitive accuracy while enabling uncertainty-guided active learning, OOD detection, and calibration.
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Music102: An $D_{12}$-equivariant transformer for chord progression accompaniment
Music102 integrates D12-equivariance into a transformer for chord progression accompaniment and shows gains over Music101 on POP909.