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bioinformatics

62 papers

#machine learning Preprint Aug 2026

Condition aware learning enables robust prediction of oligonucleotide melting behavior across diverse chemistries and assay conditions

This work provides a scalable framework for predicting oligonucleotide melting behavior across diverse chemistries and assay conditions, supporting more reliable molecular assay design and demonstrating that learned sequence representations can complement classical thermodynamic models by capturing context-dependent ef...

Danielle L. Ferreira, Li-Feng Lin, Adam Aslam et al. · 0 citations
#machine learning Preprint Aug 2026

ZetaDial: dialing net charge of protein binders at inference time for therapeutic developability

Net charge is a developability-relevant property of therapeutic binders, linked to viscosity, clearance, nonspecific interaction and aggregation, and antibody screens already use charge-related criteria, but inverse-folding pipelines expose no way to set it to a target value.

Mohammed Sameer Syed, Tamara Dinneen · 0 citations
#machine learning Preprint Jul 2026

Novel hybrid protein scaffold gap filling using weighted machine learning ensemble, beam search, and mass-constrained reranking

Results indicate that the proposed framework can effectively reconstruct missing protein regions by integrating local sequence learning, homologous evidence, peptide mass constraints, and biochemical validation.

Tahmid Enam Shrestha, M. Hasan, M. Islam · 0 citations

Deep Learning-Driven Peptide Classification in Biological Nanopores

This work translates the peptide identification problem into an image-classification task by transforming each resistive pulse into a scaleogram via the continuous wavelet transform, a representation that jointly encodes amplitude, frequency, and time in a form well suited for deep convolutional models.

S. Tovey, Julian Hoßbach, Sandro Kuppel et al. · 1 citation
#machine learning Preprint Sep 2026

Advances in Machine Learning for Directed Evolution: A Five-Year Retrospective

It is argued that a disconnect between the goals of machine-learning-assisted directed evolution researchers--"identify an optimal protein"--and the goals of directed evolution more broadly--"identify a sufficient protein given time and resource constraints"--is a principal culprit.

Bruce J. Wittmann · 0 citations

SimpleDesign: A Joint Model for Protein Sequence and Structure Codesign

This work presents SimpleDesign, an effective multi-modal protein design model trained directly in the data space that leverages a single-stage end-to-end objective that combines discrete cross-entropy for sequences and a regression objective for structures.

Jia-Rui Lu, Yu-Yang Wang, Yi-Zhe Zhang et al. · 0 citations
#machine learning Preprint Sep 2026

Learning Task-Specific Antibody Representations via Function-Aware Masking

This work introduces function-aware masking, a family of pretraining algorithms that align mask placement with specific functional priors (e.g., from IMGT annotations or structure predictions) to shape the learned representation space, and demonstrates that informed mask placement provides a parameter-free mechanism fo...

Ayan Goel, Thomas Walton, Amirali Aghazadeh · 0 citations
#artificial intelligence Preprint Sep 2026

FLaG: Frequency-Domain Latent-attention Gated Pooling for Token Aggregation

Frequency-Domain Latent-attention Gated Pooling (FLaG), a plug-in aggregation module that re-expresses encoder outputs in the Fourier domain before final pooling, provides a transferable frequency-domain aggregation bias across protein, visual, and textual representations, with benefits that depend on the backbone and...

Ke-Wei Li, Rong Zhang, Xuelin Wang et al. · 0 citations
#machine learning Open access Aug 2026

Coarse composition suffices: tabular in-context learning for multi-activity antimicrobial peptide profiling

A simple, sequence-only pipeline can match and surpass leading methods by combining 330 interpretable sequence descriptors with TabPFN, a tabular foundation model that performs in-context prediction in a single forward pass without gradient-based training or hyperparameter search.

Anuj Pal, Raunak Kumar, D. Solanki et al. · 0 citations
#machine learning Preprint Aug 2026

Structural Hierarchy and Geometry in Molecular Representation Learning

Results show that explicitly teaching the relation between a molecule and its structural core can reliably shape the organization of molecular embedding space, while the extent of usefulness of this organization remains task dependent.

David Sulu, Lorenzo Di Fruscia, Jana M. Weber · 0 citations

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