Pepti-drift: Scalable Safe-Active Peptide Generation Without Inference-Time Guidance
Not on the map. Why?
Abstract (arXiv)
Therapeutic peptides are a promising drug modality, but their generation must satisfy multiple therapeutic constraints. We introduce BindSafe-PepBench, a fixed-budget benchmark that jointly evaluates target binding and four major safety metrics on the same generated candidates. We reveal that peptide length is a major confounder of joint binding-safety evaluation: longer peptides tend toward stronger predicted binding but less favorable predicted safety. This creates an apparent trade-off and can bias comparisons among models with different output-length distributions. We report absolute Safe-Active yield and exact-length-matched gains to distinguish generative improvements from output-length effects. High Safe-Active yield remains challenging, while the strongest multi-property methods rely on costly inference-time guidance. We therefore introduce Pepti-drift, a one-step generation framework that incorporates attraction toward target-specific binders and repulsion from liability-associated regions, requiring a single latent refinement followed by parallel decoding without inference-time guidance. Across 88 held-out targets, Pepti-drift achieves an 18.37% predicted Safe-Active yield while retaining positive exact-length-matched gains. The resulting gains are competitive with multi-property-guided baselines while requiring 468 times lower generation cost, enabling scalable and fair high-throughput peptide design.
Key facts. No citing papers in the map yet (data through 14 Oct 2026). Builds on 22 of its 56 references that are in the map. First posted on arXiv 26 Jun 2026.
Builds on
22 of 56 references.
References · 22
- 2022Flow Straight and Fast: Learning to Generate and Transfer Data with Rectified Flowcited by 3,700
- 2023Consistency Modelscited by 1,822
- 2023One-step Diffusion with Distribution Matching Distillationcited by 1,019
- 2021Flow Network based Generative Models for Non-Iterative Diverse Candidate Generationcited by 392
- 2018Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generationcited by 364
- 2018GuacaMol: Benchmarking Models for De Novo Molecular Designcited by 297
- 2023SE(3) diffusion model with application to protein backbone generationcited by 219
- 2022ProGen2: Exploring the Boundaries of Protein Language Modelscited by 159
- 2022Sample Efficiency Matters: A Benchmark for Practical Molecular Optimizationcited by 155
- 2026Generative Modeling via Driftingcited by 116
- 2022Multi-Objective GFlowNetscited by 101
- 2024Diffusion Language Models Are Versatile Protein Learnerscited by 98
10 more
- 2024PepTune: De Novo Generation of Therapeutic Peptides with Multi-Objective-Guided Discrete Diffusioncited by 37
- 2024Full-Atom Peptide Design based on Multi-modal Flow Matchingcited by 34
- 2024PPFlow: Target-aware Peptide Design with Torsional Flow Matchingcited by 26
- 2024ProteinBench: A Holistic Evaluation of Protein Foundation Modelscited by 25
- 2024Training Free Guided Flow Matching with Optimal Controlcited by 25
- 2024CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graphcited by 19
- 2025Multi-Objective-Guided Discrete Flow Matching for Controllable Biological Sequence Designcited by 15
- 2024Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extensioncited by 9
- 2026PepBenchmark: A Standardized Benchmark for Peptide Machine Learningcited by 2
- 2026DriftingMol: Decoder-Coupled Drift for One-Pass Property-Conditional Molecular Generationcited by 2
Built on by
Not cited yet.
Similar, not cited
Close in wording, no citation either way
- 2025PepThink-R1: LLM for Interpretable Cyclic Peptide Optimization with CoT SFT and Reinforcement Learning
- 2026PepALD: Macrocyclic Peptide Generation via Autoregressive Latent Diffusion
- 2026Pepti-Agent: An AI Agent for Peptide Design and Optimization
- 2026PepEDiff: Zero-Shot Peptide Binder Design via Protein Embedding Diffusion
- 2026FAR-DPO: Feasibility-Aware and Robust Direct Preference Optimization for Cyclic Peptide Design
- 2026Scaling Atomistic Protein Binder Design with Generative Pretraining and Test-Time Compute
- 2025THFlow: A Temporally Hierarchical Flow Matching Framework for 3D Peptide Design
- 2025Peptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding