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stat.ML updates on arXiv.org

Adaptive multi-fidelity optimization with fast learning rates Enhancing AI and Dynamical Subseasonal Forecasts with Probabilistic Bias Correction Sample Complexity Bounds for Stochastic Shortest Path with a Generative Model The Harder Path: Last Iterate Convergence for Uncoupled Learning in Zero-Sum Games with Bandit Feedback Stylistic-STORM (ST-STORM) : Perceiving the Semantic Nature of Appearance Collective Kernel EFT for Pre-activation ResNets PRIM-cipal components analysis One-Shot Generative Flows: Existence and Obstructions Structural interpretability in SVMs with truncated orthogonal polynomial kernels Amortized Optimal Transport from Sliced Potentials MinShap: A Modified Shapley Value Approach for Feature Selection Unsupervised feature selection using Bayesian Tucker decomposition Multi-User mmWave Beam and Rate Adaptation via Combinatorial Satisficing Bandits Best of both worlds: Stochastic & adversarial best-arm identification Scalable Model-Based Clustering with Sequential Monte Carlo Expert-Guided Class-Conditional Goodness-of-Fit Scores for Interpretable Classification with Informative Missingness: An Application to Seismic Monitoring Lightweight Geometric Adaptation for Training Physics-Informed Neural Networks Gating Enables Curvature: A Geometric Expressivity Gap in Attention Zeroth-Order Optimization at the Edge of Stability Differentially Private Conformal Prediction CLion: Efficient Cautious Lion Optimizer with Enhanced Generalization Generative Augmented Inference Improving Machine Learning Performance with Synthetic Augmentation PAC-MCTS: Bias-Aware Pruning for Robust LLM-Guided Search and Planning Path-Sampled Integrated Gradients Heat and Matérn Kernels on Matchings Doubly Outlier-Robust Online Infinite Hidden Markov Model Momentum Further Constrains Sharpness at the Edge of Stochastic Stability Multistage Conditional Compositional Optimization BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
Protein Folding with Neural Ordinary Differential Equations
Arielle Sanford, Shuo Sun, Christian B. Mendl · 2025-10-18 · via stat.ML updates on arXiv.org

Recent advances in protein structure prediction, such as AlphaFold, have demonstrated the power of deep neural architectures like the Evoformer for capturing complex spatial and evolutionary constraints on protein conformation. However, the depth of the Evoformer, comprising 48 stacked blocks, introduces high computational costs and rigid layerwise discretization. Inspired by Neural Ordinary Differential Equations (Neural ODEs), we propose a continuous-depth formulation of the Evoformer, replacing its 48 discrete blocks with a Neural ODE parameterization that preserves its core attention-based operations. This continuous-time Evoformer achieves constant memory cost (in depth) via the adjoint method, while allowing a principled trade-off between runtime and accuracy through adaptive ODE solvers. Benchmarking on protein structure prediction tasks, we find that the Neural ODE-based Evoformer produces structurally plausible predictions and reliably captures certain secondary structure elements, such as alpha-helices, though it does not fully replicate the accuracy of the original architecture. However, our model achieves this performance using dramatically fewer resources, just 17.5 hours of training on a single GPU, highlighting the promise of continuous-depth models as a lightweight and interpretable alternative for biomolecular modeling. This work opens new directions for efficient and adaptive protein structure prediction frameworks.