Gaussian processes model protein and mRNA dynamics in systems biology.
problem Quantitative modeling of post-transcriptional regulation in systems biology.
method Gaussian process as a prior distribution, hybrid Monte Carlo methods for inference.
result Reconstructed spatio-temporal fields of protein and mRNA expression without solving PDEs.
Study identifies cancer genes through graph anomaly analysis of protein interactions.
problem Insufficient modeling of biological information in protein interaction networks for cancer gene identification.
method Proposes HIerarchical-Perspective Graph Neural Network (HIPGNN) to detect weight heterogeneity and spectral flattening in cancer gene nodes.
result HIPGNN detects weight heterogeneity and spectral flattening, leading to improved cancer gene identification.
Novel ligand-based method improves protein representation performance.
problem Improving protein representation for bioinformatics tasks.
method Proposes SMILESVec method to represent ligands and compute protein similarity.
result Ligand-based protein representation performs as well as sequence-based methods.
A new framework uses text descriptions to improve protein design.
problem Lack of effective methods to incorporate textual descriptions in protein design.
method ProteinDT framework that combines text and protein structural information.
result ProteinDT significantly improves protein design accuracy and performance.
Proposes a thermodynamic work minimization framework for guiding generative models.
problem Guiding generative models in sparse-data regimes with limited target samples or constraints.
method Regularization framework inspired by thermodynamic work, introducing Path Guidance and Observable Guidance.
result Improves sample efficiency and reduces bias in molecular simulations.
Deep learning models optimize protein sequences.
problem Optimizing protein properties through sequence design.
method Deep generative models guided by machine learning.
result Improved protein sequence generation from prior knowledge.
Mathematical pipeline identifies structural homology of knotted proteins.
problem Quantification and classification of protein structures, especially knotted proteins, require noise-free and complete data.
method Developed a geometric framework using persistent homology to analyze protein structures.
result Persistent homology accurately represents structural homology of knotted proteins and identifies geometric features of protein entanglement.
New method classifies protein structures using network features.
problem Efficiently predicting protein function from structural data.
method Modelled protein structures as PSNs, used graphlets and deep learning for features.
result Proposed methods outperform existing PSC approaches in accuracy.
mGPfusion predicts protein stability changes using a novel Gaussian process method.
problem Limited experimental data for predicting protein stability changes.
method Bayesian data fusion model combining experimental and molecular simulation data.
result mGPfusion outperforms state-of-the-art methods in predicting protein stability.
Ensemble method ranks homologous proteins robustly across various similarity metrics.
problem Ranking homologous proteins in a candidate set with high accuracy and robustness.
method Ensemble of models and assessment metrics, phalanxes, and aggregation of diverse metrics.
result Ensemble of phalanxes identifies strong and diverse subsets of feature variables for robust ranking.
ProGen models protein sequences for synthetic biology.
problem Generating proteins without structural annotations.
method Trained a 1.2B-parameter language model on 280M protein sequences.
result ProGen generates proteins with fine-grained control and accuracy.
Paper proposes MLPCD for protein community detection in large PPI networks.
problem Identifying reliable protein communities from large-scale PPI networks.
method Integrates Gene Expression Data and uses Multi-source Learning with cloud computing.
result Demonstrates superior performance compared to existing methods.
New 3D protein analysis methods improve accuracy.
problem Lack of suitable learning algorithms for protein data.
method Intrinsic-Extrinsic Convolution and Pooling for 3D protein structures.
result Outperforms state-of-the-art methods on protein analysis tasks.
New method detects and compares folding pathways of knotted proteins.
problem Understanding the function of knots in protein folding.
method Topological analysis of protein knotoid distributions and entanglement.
result Reveals unique folding pathway for shallow knotted Carbonic Anhydrases.
Improved protein structure classification using weighted graphlets and deep neural networks.
problem Protein structure classification for function prediction.
method Developed a weighted network and graphlet-based measure, combined with a deep neural network.
result Significantly improved performance on 36 real datasets compared to existing methods.
PANDA predicts protein binding affinity changes from sequences, outperforming existing methods.
problem Accurately predicting changes in protein binding affinity due to mutations.
method Sequence-based machine learning approach using protein sequence information.
result PANDA achieves higher Pearson correlation coefficients than existing methods.
Sequence-based model predicts protein-protein interactions with high accuracy.
problem Predicting protein-protein interactions for alternative treatment options.
method Sequence clustering, discrete cosine transform, supervised machine learning, SVM with RBF.
result Mesh model achieved an average AUC of 0.84.
A new model explains protein interactions via electron delocalization.
problem Understanding how protein interactions affect each other.
method Quantized discrete differential geometry of n-simplices.
result Allosteric regulation follows from the model of interactions.
EBM predicts protein conformations at atomic scale using crystallized data.
problem Predicting the conformation of a side chain from its context within a protein structure.
method Energy-based model trained on crystallized protein data, evaluating performance on rotamer recovery task.
result EBM achieves performance close to state-of-the-art methods, including Rosetta energy function.
Knot theory applied to proteins, distinguishing folded linear chains.
problem Classifying proteins as unknots when intra-chain interactions are ignored.
method Developing knot theory for folded linear molecular chains, considering self-bonding, and using Gauss codes and quandles.
result Extended knot theory to distinguish topologies of proteins with intra-chain bonds.
Mathematician summarizes protein geometry and mutation effects.
problem Understanding how proteins mutate and their structure-function relationship.
method Mathematical analysis of protein structures and functions, focusing on hydrogen bonds and secondary structure.
result Protein secondary structure regulates mutation by stabilizing or destabilizing regions.
New multitask algorithm separates rare from frequent protein functions.
problem Challenging automated protein function prediction with unbalanced data.
method Uses dissimilarity information to separate rare class labels, unlike similarity-based approaches.
result Multitask label propagation algorithm performs best with dissimilarity matrix.
Machine learning predicts protein structures and simulates dynamics.
problem Understanding and predicting protein folding and dynamics.
method Machine learning techniques for structure prediction and simulation.
result Machine learning enhances protein simulation and structure prediction.
A new method predicts protein functions using variable-length sequences.
problem Computational methods for protein function prediction are slow and inaccurate for long sequences.
method Two feature sets: single fixed-sized segments and multi-sized segments, using bi-directional LSTM. Combined with MLDA features.
result Significant improvement in accuracy for long protein sequences.
EGR refines and assesses protein complex structures.
problem Improving the accuracy of protein complex 3D structures for drug discovery.
method E(3)-equivariant graph neural network (GNN) for multi-task refinement and assessment.
result EGR achieves state-of-the-art performance in refining and assessing protein complexes.
ProteinNet provides a standardized data set for protein structure prediction.
problem Lack of standardized data sets for protein structure prediction.
method Created high-quality sequence alignments, multiple data splits, and validation sets.
result Facilitates fair assessment of machine learning models for protein structure.
We introduce a new model of proteins, which extends and enhances the traditional graphical representation by associating a combinatorial object called a fatgraph to any protein based upon its intrinsic geometry. Fatgraphs can easily be stored and manipulated as triples of permutations, and these methods are therefore a…
Deep neural networks predict protein functions from sequences.
problem Accurately predicting protein functions from amino acid sequences.
method Artificial recurrent neural networks (RNN) with LSTM units trained on annotated datasets.
result RNN models achieved high performance for in-class and out-of-class protein function predictions.
Flexible Kernels for Protein Property Prediction
problem Predicting protein properties from sparse experimental data
method Sequence kernels using evolutionary substitution matrices and local linearity
result Data-efficient models of protein property landscapes
New method maps protein sequences to embeddings encoding structural information.
problem Inferring structural properties from amino acid sequences when structures are unknown.
method Representation learning using bidirectional LSTM models with structural similarity and residue contact maps.
result Trained embeddings improve structural similarity prediction and transfer to other tasks.
New method steers protein design towards desired properties.
problem Challenges in designing proteins with specific structures and properties.
method Feynman-Kac framework applied to RFdiffusion models with guiding potentials.
result Significant improvement in predicted interface energetics and binder designability.
Paper evaluates PPI predictors using noisy data, addressing skewed positive class.
problem Noisy partially labeled data sets for PPI prediction lead to biased evaluation results.
method Formalized and balanced evaluation to correct over-estimation and under-estimation.
result Balancing method corrects evaluation without golden standard data.
A new diffusion model generates novel protein backbones without relying on pretrained networks.
problem Generating novel protein backbones without relying on pretrained networks.
method Developed a SE(3) invariant diffusion model on multiple frames, called FrameDiff.
result Generated designable protein monomers up to 500 amino acids without pretrained networks.
DeepProteomics uses neural networks to classify protein families efficiently.
problem Lack of functional annotation for many protein sequences in databases.
method Used RNN, LSTM, GRU, and deep neural network models on a dataset of 40,433 proteins.
result Achieved maximum 78% accuracy in classifying protein families.
Deep learning predicts protein contacts with high accuracy.
problem Low quality contact predictions for proteins without homologs.
method Integrates evolutionary coupling and sequence conservation through an ultra-deep neural network.
result Significantly outperforms existing methods in contact prediction and ab initio folding.
ProtTrans models predict protein features without evolutionary info.
problem Predicting protein features from amino acid sequences.
method Self-supervised deep learning on large protein datasets.
result ProtT5 embeddings outperform state-of-the-art for per-residue predictions.
WideDTA predicts drug-target binding affinity using text-based information.
problem Predicting drug-target binding affinity is a major challenge in drug discovery.
method WideDTA uses chemical and biological textual sequence information, including protein sequence, ligand SMILES, protein domains and motifs, and maximum common substructure words.
result WideDTA outperformed DeepDTA on the KIBA dataset, indicating the word-based sequence representation is a promising alternative.
PLUS pre-trains protein sequences with structural info, improving performance.
problem Lack of labeled protein sequences for training models.
method PLUS combines masked language modeling with same-family prediction for pre-training.
result PLUS-RNN outperforms other models in protein biology tasks.
New method predicts protein structural quality using random forests.
problem Predicting protein structural quality from models.
method Combines multi/single model quality assessment with chemical, physical, geometric features and random forests.
result Random forest technique improves local quality assessment accuracy.
Study improves LLMs for PPI analysis by addressing uncertainty.
problem Uncertainty in LLM predictions for PPIs.
method Fine-tuned LLaMA-3 and BioMedGPT models, LoRA ensembles, Bayesian LoRA for UQ.
result Competitive PPI identification performance across diverse disease contexts.
Few-step protein backbone generators reduce sampling time by over 20x.
problem Computational bottleneck in diffusion-based protein generation models.
method Score distillation adapted for protein backbone generation, combined with inference time noise modulation.
result Significant reduction in sampling time (20+ fold) while maintaining comparable performance.
A new method predicts compounds for orphan proteins.
problem Predicting binding affinities for orphan proteins.
method Corresponding projections for transfer learning.
result The method outperforms state-of-the-art in orphan screening.
Protein Thoughts interprets protein interactions with clear reasoning, improving prediction accuracy.
problem Lack of mechanistic justification in protein-protein interaction predictions.
method Interpretable search problem reformulation, hypothesis-guided entropy-regularized Tree-of-Thoughts search, embedding-space flow matching.
result Improves mean best-binder rank from 47.7 to 11.2 on SHS148k benchmark.
Method uses network biology to construct gene expression models for cancer.
problem Building models for cancer phenotypes using gene expression data.
method Unsupervised construction of computational graphs based on protein-protein networks.
result The method outperforms other models in cancer phenotype analysis.
Study develops large margin machine learning models for predicting host-pathogen protein interactions.
problem Identifying host-pathogen interactions to develop new drugs for infectious diseases.
method Large margin machine learning models, specifically SVM with weighted negative sampling and distance-based weight assignment.
result Proposed and validated a new method for predicting host-pathogen protein interactions.
Capsule Networks classify RAS protein structures with GPU acceleration.
problem Classifying RAS protein structures accurately and interpretably.
method Implemented Capsule Network architecture trained on 2D and 3D structural encodings.
result Capsule Network outperforms traditional CNNs in accuracy and interpretability.
Deep learning predicts protein structures accurately.
problem Predicting the 3D structure of proteins from amino acid sequences.
method Embeddings and deep learning models for backbone atom distance matrices and torsion angles.
result Competitive results in CASP13 and CASP12, surpassing previous winners.
TAPE benchmarks protein learning tasks, finds self-supervised pretraining boosts performance.
problem Fragmented datasets and lack of standardized evaluation in protein modeling.
method TAPE introduces five semi-supervised learning tasks, curates splits, benchmarks models.
result Self-supervised pretraining more than doubles performance in some cases.