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cs.LG updates on arXiv.org

Memory-Guided Trust-Region Bayesian Optimization (MG-TuRBO) for High Dimensions EngageTriBoost: Predictive Modeling of User Engagement in Digital Mental Health Intervention Using Explainable Machine Learning Reservoir observer enhanced with residual calibration and attention mechanism Efficient RL Training for LLMs with Experience Replay Wireless Communication Enhanced Value Decomposition for Multi-Agent Reinforcement Learning Adversarial Sensor Errors for Safe and Robust Wind Turbine Fleet Control IKKA: Inversion Classification via Critical Anomalies for Robust Visual Servoing Adaptive Simulation Experiment for LLM Policy Optimization EvoLen: Evolution-Guided Tokenization for DNA Language Model Smartwatch-Based Sitting Time Estimation in Real-World Office Settings Structural Evaluation Metrics for SVG Generation via Leave-One-Out Analysis Loom: A Scalable Analytical Neural Computer Architecture Spectral Geometry of LoRA Adapters Encodes Training Objective and Predicts Harmful Compliance Finite-Sample Analysis of Nonlinear Independent Component Analysis:Sample Complexity and Identifiability Bounds How does Chain of Thought decompose complex tasks? Uncertainty-Aware Transformers: Conformal Prediction for Language Models Adaptive Candidate Point Thompson Sampling for High-Dimensional Bayesian Optimization Using Synthetic Data for Machine Learning-based Childhood Vaccination Prediction in Narok, Kenya Delve into the Applicability of Advanced Optimizers for Multi-Task Learning Bridging SFT and RL: Dynamic Policy Optimization for Robust Reasoning Multi-Agent Decision-Focused Learning via Value-Aware Sequential Communication Predictive Entropy Links Calibration and Paraphrase Sensitivity in Medical Vision-Language Models Efficient Hierarchical Implicit Flow Q-learning for Offline Goal-conditioned Reinforcement Learning Modality-Aware Zero-Shot Pruning and Sparse Attention for Efficient Multimodal Edge Inference The nextAI Solution to the NeurIPS 2023 LLM Efficiency Challenge Feature-Label Modal Alignment for Robust Partial Multi-Label Learning Integrated electro-optic attention nonlinearities for transformers Toward World Models for Epidemiology Tracing the Chain: Deep Learning for Stepping-Stone Intrusion Detection Batch Distillation Data for Developing Machine Learning Anomaly Detection Methods
A Model-Centric Review of Deep Learning for Protein Design
Gregory W. Kyro, Tianyin Qiu, Victor S. Batista · 2025-02-26 · via cs.LG updates on arXiv.org

Deep learning has transformed protein design, enabling accurate structure prediction, sequence optimization, and de novo protein generation. Advances in single-chain protein structure prediction via AlphaFold2, RoseTTAFold, ESMFold, and others have achieved near-experimental accuracy, inspiring successive work extended to biomolecular complexes via AlphaFold Multimer, RoseTTAFold All-Atom, AlphaFold 3, Chai-1, Boltz-1 and others. Generative models such as ProtGPT2, ProteinMPNN, and RFdiffusion have enabled sequence and backbone design beyond natural evolution-based limitations. More recently, joint sequence-structure co-design models, including ESM3, have integrated both modalities into a unified framework, resulting in improved designability. Despite these advances, challenges still exist pertaining to modeling sequence-structure-function relationships and ensuring robust generalization beyond the regions of protein space spanned by the training data. Future advances will likely focus on joint sequence-structure-function co-design frameworks that are able to model the fitness landscape more effectively than models that treat these modalities independently. Current capabilities, coupled with the dizzying rate of progress, suggest that the field will soon enable rapid, rational design of proteins with tailored structures and functions that transcend the limitations imposed by natural evolution. In this review, we discuss the current capabilities of deep learning methods for protein design, focusing on some of the most revolutionary and capable models with respect to their functionality and the applications that they enable, leading up to the current challenges of the field and the optimal path forward.