Introduces graph-to-image prediction of per-node dynamic stability landscapes in oscillator networks from topology, releases two 10k-graph datasets, and shows GNN-CNN models achieve good accuracy with cross-size generalization.
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JanusPipe introduces SymFold and WaveK to enable efficient 3D-parallel training for conservative MLIPs, reporting 1.51x and 1.45x average throughput gains over 1F1B and Hanayo baselines on 32 GPUs.
Chem-GMNet uses sphere-native embeddings, DualSKA attention, and SH-FFN layers to match or beat ChemBERTa-2 on MoleculeNet tasks with fewer parameters and sometimes no pretraining.
QT-Net predicts atomic electron populations and multipoles via a new SOAP-cluster held-out test, improving molecular property prediction and recovering QM9 dipole moments from per-atom outputs.
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.
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
A novel neural architecture based on Pairformer is introduced for learning committor functions to better capture dynamical features in biomolecular rare events without specialized priors.
mCGCNN augments crystal graph networks with a magnetic stream and GKA-inspired descriptors to lower MAE for total magnetic moment from 2.54 to 2.02 μB and raise R² from 0.644 to 0.776 on Materials Project DFT data.
LLM molecular design framework uses self-reflection on full physicochemical data from first-principles calculations to achieve low deviation on HOMO-LUMO gaps and generalize to other properties.
SurfDesign introduces surface-conditioned protein design via manifold modeling and equivariant message passing on surfaces integrated with pretrained language models, outperforming prior methods on binder and enzyme design benchmarks.
BiScale-GTR achieves claimed state-of-the-art results on MoleculeNet, PharmaBench and LRGB by combining improved fragment tokenization with a parallel GNN-Transformer architecture that operates at both atom and fragment scales.
Bayesian E(3)-equivariant MLPs with joint energy-force NLL loss achieve competitive accuracy while enabling uncertainty-guided active learning, OOD detection, and calibration.
Geometric deep learning provides a unified mathematical framework based on grids, groups, graphs, geodesics, and gauges to explain and extend neural network architectures by incorporating physical regularities.
Loss-guided adaptive scale refinement on NaCl aqueous system reduces overall force MAE from 399.65 to 381.23 by discovering intermediate scales from initial anchors.
OCVF adds a learned neural-network correction to a skeleton Hamiltonian so that the model matches experimental PDF constraints, yielding up to 95.8% better accuracy on BaTiO3 phase-transition temperatures.
citing papers explorer
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Learning Dynamic Stability Landscapes in Synchronization Networks
Introduces graph-to-image prediction of per-node dynamic stability landscapes in oscillator networks from topology, releases two 10k-graph datasets, and shows GNN-CNN models achieve good accuracy with cross-size generalization.
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JanusPipe: Efficient Pipeline Parallel Training for Machine Learning Interatomic Potentials
JanusPipe introduces SymFold and WaveK to enable efficient 3D-parallel training for conservative MLIPs, reporting 1.51x and 1.45x average throughput gains over 1F1B and Hanayo baselines on 32 GPUs.
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Chem-GMNet: A Sphere-Native Geometric Transformer for Molecular Property Prediction
Chem-GMNet uses sphere-native embeddings, DualSKA attention, and SH-FFN layers to match or beat ChemBERTa-2 on MoleculeNet tasks with fewer parameters and sometimes no pretraining.
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QT-Net: Rethinking Evaluation of AI Models in Atomic Chemical Space
QT-Net predicts atomic electron populations and multipoles via a new SOAP-cluster held-out test, improving molecular property prediction and recovering QM9 dipole moments from per-atom outputs.
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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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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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Navigating committor landscape of biomolecules with a general pairwise interaction model
A novel neural architecture based on Pairformer is introduced for learning committor functions to better capture dynamical features in biomolecular rare events without specialized priors.
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mCGCNN: A Dual-Stream Crystal Graph Convolutional Neural Network for the Efficient Prediction of Magnetic Properties of Crystalline Materials
mCGCNN augments crystal graph networks with a magnetic stream and GKA-inspired descriptors to lower MAE for total magnetic moment from 2.54 to 2.02 μB and raise R² from 0.644 to 0.776 on Materials Project DFT data.
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Closing the Prior-Posterior Loop: Self-Reflective Molecular Design with Analysis-Driven LLM Iteration
LLM molecular design framework uses self-reflection on full physicochemical data from first-principles calculations to achieve low deviation on HOMO-LUMO gaps and generalize to other properties.
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SurfDesign: Effective Protein Design on Molecular Surfaces
SurfDesign introduces surface-conditioned protein design via manifold modeling and equivariant message passing on surfaces integrated with pretrained language models, outperforming prior methods on binder and enzyme design benchmarks.
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BiScale-GTR: Fragment-Aware Graph Transformers for Multi-Scale Molecular Representation Learning
BiScale-GTR achieves claimed state-of-the-art results on MoleculeNet, PharmaBench and LRGB by combining improved fragment tokenization with a parallel GNN-Transformer architecture that operates at both atom and fragment scales.
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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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Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges
Geometric deep learning provides a unified mathematical framework based on grids, groups, graphs, geodesics, and gauges to explain and extend neural network architectures by incorporating physical regularities.
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Loss-Guided Adaptive Scale Refinement for Molecular Force Prediction
Loss-guided adaptive scale refinement on NaCl aqueous system reduces overall force MAE from 399.65 to 381.23 by discovering intermediate scales from initial anchors.
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Infusing Experimental Reality into Complex Many-Body Hamiltonians: The Observable-Constrained Variational Framework (OCVF)
OCVF adds a learned neural-network correction to a skeleton Hamiltonian so that the model matches experimental PDF constraints, yielding up to 95.8% better accuracy on BaTiO3 phase-transition temperatures.