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bioinformatics

59 papers

#artificial intelligence Preprint Sep 2026

AssayRouter: Historical Utility Priors for Frozen Molecular Predictor Routing

Laboratories often face a new molecular assay with 16-64 labels and a bank of predictors whose training data and parameters are unavailable. The practical question is which frozen outputs to include in a small local model. AssayRouter treats completed assays as pseudo-targets and labels each candidate by its post-fit u...

Dong Xu, Zhang-Fan Yang, Jian-Tao Wu et al. · 0 citations

Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics

This work introduces a framework that augments force matching with stochastic Hessian-vector product (HVP) matching, instilling second-order curvature information into CG potentials without constructing the full Hessian.

S. Murdeshwar, Sanjit Shashi, Kevin Bachelor et al. · 0 citations
#machine learning Preprint Sep 2026

Continuous Variational Synthesis

This article trains ``free''variational synthesis models using stochastic gradient descent in continuous space, and then discretize with post-training quantization to impose hardware and wetware constraints, enabling variational synthesis models to satisfy stringent reward criteria, while still synthesizing diverse des...

A. N. Amin, Mattia G. Gollub, Andrei Slabodkin et al. · 0 citations
#machine learning Preprint Sep 2026

Correcting the Dropout-LayerNorm Expectation Gap Improves Protein Structure Models

Although $\mathbb{E}[\mathrm{dropout}(x)] = x$, here we show that $\mathbb{E}[\mathrm{LayerNorm}(\mathrm{dropout}(x))]$ is not equal to $\mathrm{LayerNorm}(x)$. Accordingly, the pattern of a Dropout layer followed by a LayerNorm, which is common to many AlphaFold2-based protein structure predictors, produces a systemat...

Isaac Ellmen, David Errington, Matthew I. J. Raybould et al. · 0 citations
#machine learning Preprint Sep 2026

M3OS: A Monte Carlo Graph Search-Orchestrated Multi-Agent LLM System for Evidence-Traced Molecular Optimization

M3OS is presented, a multi-agent LLM system that decouples molecular-design reasoning from optimization-state management through Monte Carlo graph search, and achieves higher success rates than baselines, supporting the integration of persistent search state, specialized agents and controlled execution for multi-constr...

Jun-Jie Wang, Yao-Wei Jin, Ruo-Hui Tang et al. · 0 citations
#machine learning Preprint Sep 2026

SPINET: Sheaf Protein Inverse Folding Network

SPINET is introduced, which predicts sequences from molecular dynamics trajectories that uses cellular sheaves to represent residue interactions within each frame and recurrent units to integrate information across frames, then predicts all amino acids in a single pass.

Jens Lundsgaard, Colin Mikulski, Zhi-Xuan Yan et al. · 0 citations
#artificial intelligence Preprint Feb 2026

MolLangData: A Large-Scale Dataset for Molecular Structure-Language Description via a Rule-Regularized Method

A fully automated annotation framework for generating precise molecular descriptions at scale, such that the original molecule can be unambiguously reconstructed from the description alone and the proposed framework and dataset provide a reliable foundation for molecule--language alignment.

Feiyang Cai, G. He, Yi Hu et al. · 0 citations
#machine learning Preprint Open access Sep 2026

Improving Molecular-Morphology Contrastive Pretraining using Deep-Learning-based Morphology Profiles

Recent advancements in image-based profiling techniques have enabled the collection of high-volume cell morphology data, allowing new molecular embedding models to learn from the experimental phenotypic perturbations of a molecule in a cell. Previously, we developed Molecule-Morphology Contrastive Pretraining (MoCoP),...

Jie Li, Kathryn E. Kirchoff, Dante A. Pertusi et al. · 0 citations
#artificial intelligence Preprint Jun 2025

LapDDPM: Spectral Perturbation Diffusion for Robust Single-Cell Manifold Generation

LapDDPM is introduced, a novel conditional Graph Diffusion Probabilistic Model designed for robust manifold learning and high-fidelity generation that significantly outperforms state-of-the-art baselines in distribution matching, manifold preservation, and downstream utility.

Lorenzo Bini, Stéphane Marchand-Maillet · 0 citations
#artificial intelligence Preprint Sep 2026

PFArena: Benchmarking Language Models for Protein Modification

The evaluation reveals that model performance shifts systematically with the availability of target-specific experimental evidence: PLMs demonstrate proficiency in open-ended single-mutant generation by leveraging protein-specific priors, whereas LLMs and agents perform strongly in multi-mutant ranking, particularly wh...

Ya-Wen Ouyang, Xin-Bo Zhang, Zi-Yuan Ma et al. · 0 citations

Sampling at intermediate temperatures is optimal for training large language models in protein structure prediction

It is found that, at variance with networks not based on the attention mechanism, the lack of a first--order--like transition in the loss of the transformer produces a range of intermediate temperatures with good learning properties; this is true both for synthetic and natural protein sequences.

L. Ghiringhelli, A. Zambon, G. Tiana · 0 citations

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