Quantum computing promises faster bioinformatics, but challenges remain.
problem Efficient bioinformatics processing and drug discovery.
method Quantum algorithms for optimization, simulation, and machine learning.
result Quantum computing can significantly speed up bioinformatics tasks.
This paper proposes a new method to generate protein structures using deep learning.
problem Weak correlation between current scoring functions and protein molecular activity.
method Graph-generative models to sample novel tertiary protein structures.
result Generative models can reveal latent space and highlight structural factors.
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.
Two new minor minimal intrinsically chiral graphs identified.
problem Identifying intrinsically chiral graphs in molecular structures.
method Analyzing graph symmetry and embedding properties.
result Found two new minor minimal intrinsically chiral graphs Γ7 and Γ8. We compute Khovanov homology for tangles using TQFT.
problem Khovanov homology for tangles is not well studied or computed.
method Topological Quantum Field Theory (TQFT) construction.
result A comprehensive method for computing Khovanov homology of tangles.
New method combines deep learning and quantum mechanics for efficient molecular statistics.
problem Computational expense in extracting statistics from molecular systems.
method Adaptive Markov chain Monte Carlo with Normalizing Flow and MLP for quantum accuracy.
result Rapid convergence to Boltzmann distribution and accurate thermodynamic observables.
ASGN uses active semi-supervised learning to predict molecular properties efficiently.
problem Predicting molecular properties with scarce labeled data and high computational cost.
method ASGN combines a teacher-student framework with active learning to handle joint representation and property learning.
result ASGN achieves remarkable performance in property prediction on public datasets.
Enhanced coloring invariant distinguishes folded molecular chain topologies.
problem Apparent indistinguishability of folded chain topologies using current coloring invariants.
method Introduced Boltzmann weights to improve the resolving power of quandle colorings.
result Improved resolution in distinguishing folded chain topologies.
Genomics has revolutionized biology, enabling the interrogation of whole transcriptomes, genome-wide binding sites for proteins, and many other molecular processes. However, individual genomic assays measure elements that interact in vivo as components of larger molecular machines. Understanding how these high-order in…
GCPNet improves molecular graph learning for protein structure and binding.
problem Learning from 3D molecular graphs for protein structure and binding.
method SE(3)-equivariant graph neural network for 3D molecular graphs.
result GCPNet achieves state-of-the-art performance in multiple molecular tasks.
BoostMD accelerates molecular dynamics simulations by 8x with ML force fields.
problem Long inference times of ML force fields limit practical use in molecular dynamics.
method BoostMD uses previous time-step features to predict energies and forces, reducing complexity and computational cost.
result BoostMD achieves an 8-fold speedup and accurately samples the Boltzmann distribution.
Popular online enrichment analysis tools from the field of molecular systems biology provide users with the ability to submit their experimental results as gene sets for individual analysis. Such queries are kept private, and have never before been considered as a resource for integrative analysis. By harnessing gene s…
An important task for many if not all the scientific domains is efficient knowledge integration, testing and codification. It is often solved with model construction in a controllable computational environment. In spite of that, the throughput of in-silico simulation-based observations become similarly intractable for …
Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph generation, whose goal is to discover novel molecules with desired properties such as …
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.
COMRECGC finds common recourse for global counterfactual explanations in GNNs.
problem Finding common recourse for global counterfactual explanations in GNNs.
method Formalized the common recourse explanation problem and designed COMRECGC algorithm.
result COMRECGC outperforms strong baselines on four real-world graph datasets.
GCDM generates valid large 3D molecules and optimizes existing molecules.
problem Lack of geometric properties in 3D molecule generation models.
method Introduces Geometry-Complete Diffusion Model (GCDM) using equivariant GNNs.
result Significantly outperforms existing models in 3D molecule generation and optimization.
Machine learning improves implicit solvent models for molecular dynamics.
problem Accurate modeling of solvent effects for biological molecules is challenging.
method Leveraging machine learning and multi-scale coarse graining, ISSNet models implicit solvent potentials.
result ISSNet models outperform traditional methods in reproducing protein thermodynamics.
A faster method for optimizing DNA and protein sequences using machine learning.
problem Designing DNA and protein sequences with improved function.
method Activation maximization with a straight-through approximation and adaptive entropy variable.
result Fast SeqProp achieves up to 100-fold faster convergence and improved fitness optima.
We address the problem of retrieving relevant experiments given a query experiment, motivated by the public databases of datasets in molecular biology and other experimental sciences, and the need of scientists to relate to earlier work on the level of actual measurement data. Since experiments are inherently noisy and…
In many applications, multivariate samples may harbor previously unrecognized heterogeneity at the level of conditional independence or network structure. For example, in cancer biology, disease subtypes may differ with respect to subtype-specific interplay between molecular components. Then, both subtype discovery and…
In a range of fields including the geosciences, molecular biology, robotics and computer vision, one encounters problems that involve random variables on manifolds. Currently, there is a lack of flexible probabilistic models on manifolds that are fast and easy to train. We define an extremely flexible class of exponent…
This paper confirms a bound for folded ribbonlength of 2-bridge knots.
problem Bounding the folded ribbonlength of 2-bridge knots.
method Investigated the folded ribbonlength of 2-bridge knots and proved a linear upper bound.
result The folded ribbonlength of a 2-bridge knot K is bounded above by 2c(K)+2. A new diffusion model improves cryo-EM structure sampling.
problem Gaussian prior in VAE fails to match approximate posterior in cryo-EM data.
method Train a diffusion model as an expressive, learnable prior in cryoDRGN framework.
result Samples accurately follow the data distribution, not the VAE prior.
Motivation: Biomarker discovery from high-dimensional data is a crucial problem with enormous applications in biology and medicine. It is also extremely challenging from a statistical viewpoint, but surprisingly few studies have investigated the relative strengths and weaknesses of the plethora of existing feature sele…
Design of experiments improves validation of biomolecular networks.
problem Efficiently validate non-machine learning designed biomolecular networks.
method Use Gaussian processes and Bayesian optimization to select experimental points.
result Developed a stopping criterion based on discrepancy metric and uncertainty.
Elucidating the genetic basis of human diseases is a central goal of genetics and molecular biology. While traditional linkage analysis and modern high-throughput techniques often provide long lists of tens or hundreds of disease gene candidates, the identification of disease genes among the candidates remains time-con…
"Deep Archetypal Analysis" generates latent representations of high-dimensional datasets in terms of fractions of intuitively understandable basic entities called archetypes. The proposed method is an extension of linear "Archetypal Analysis" (AA), an unsupervised method to represent multivariate data points as sparse …
We present a machine learning framework for modeling protein dynamics. Our approach uses L1-regularized, reversible hidden Markov models to understand large protein datasets generated via molecular dynamics simulations. Our model is motivated by three design principles: (1) the requirement of massive scalability; (2) t…
ART automates synthetic biology design with machine learning.
problem Long development times in synthetic biology due to ad-hoc engineering.
method Machine learning and probabilistic modeling for systematic design.
result ART provides optimized strain recommendations and production levels.
Deep learning identifies transcriptomic patterns and cell types associated with SARS-CoV-2 infection and COVID-19 severity.
problem Understanding how SARS-CoV-2 varies in infecting and causing severe COVID-19.
method Developed a new approach to generating self-supervised edge features, using Graph Attention Networks (GAT) and Set Transformer.
result Achieved state-of-the-art performance in predicting disease state of individual cells using single-cell RNA sequencing data.
The paper develops methods for novelty detection on path space using signature-based statistics.
problem Novelty detection on path space as a hypothesis testing problem.
method Signature-based test statistics, transportation-cost inequalities, CVaR, one-class SVM algorithms.
result Established lower bounds on type-II error and general power bounds. Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a drug-like molecule to a given target. These models require expert-level knowled…
A new model designs molecular latent vectors for drug discovery.
problem Designing effective molecular descriptors from molecular structures.
method Proposes a denoising diffusion probabilistic model (DDPM) for variational autoencoding molecular graphs.
result Demonstrates superior prediction performance and robustness compared to existing approaches.
MoFlow generates chemically valid molecular graphs from latent representations.
problem Generating chemically valid molecular graphs from latent representations is challenging.
method MoFlow uses a flow-based approach with Glow for bond generation and a novel graph conditional flow for atom generation, ensuring chemical validity and efficiency.
result MoFlow achieves state-of-the-art performance in molecular graph generation and optimization.
Equivariant networks improve geometric prediction without scalar approximations.
problem Efficiently predicting geometric tensors in real-world scenarios.
method Equivariant networks for geometric prediction.
result Equivariant networks can generalize to unseen systems for geometric prediction.
DYNOTEARS learns connections between variables over time, outperforming other methods.
problem Learning dynamic Bayesian networks from time-series data.
method Score-based approach minimizing a penalized loss subject to an acyclicity constraint.
result DYNOTEARS outperforms other methods on simulated and real data.
Study compares GNNs and classical molecular featurisations for molecular property and cliff prediction.
problem Comparing GNNs and classical featurisations for molecular property and cliff prediction.
method Systematic exploration and comparison of PDVs, ECFPs, and GNNs; introduction of substructure pooling.
result Sort & Slice outperforms hash-based folding in ECFP vectorization.
We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a proof of concept, we demonstrate that it can be used to generate drug-like molecules w…
Novel RL approach for molecular design using quantum mechanics.
problem Existing RL methods for molecular design are limited in scope and reward function.
method Formulation in Cartesian coordinates, direct use of quantum mechanics for reward function, translation and rotation invariant state-action space.
result Agent efficiently learns to solve molecular design tasks from scratch.
Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for virtual screening or training semi-supervised predictive models in the downstream tas…
DECAT framework evaluates multimodal models for shared biology, detecting confounders and false positives.
problem Determining if multimodal models learn shared biology or just confounders.
method DECAT framework classifies multimodal representations into four diagnostic scenarios using null-referenced metrics.
result DECAT detects confounders and false positives in multimodal models, improving with larger cohorts and stronger representations.
LSS learns molecular trajectories from MD data.
problem Limited integration time steps in MD simulations.
method Three deep learning networks for slow collective variables, dynamics, and configuration reconstruction.
result Generates ultra-long synthetic folding trajectories.
Study uses LLMs to create personalized treatment plans for rare gynecological tumors.
problem Suboptimal management and poor prognosis due to low incidence and heterogeneity of rare gynecological tumors.
method Developed a digital twin system using LLMs to integrate clinical and biomarker data.
result LLM-enabled digital twins efficiently model individual patient trajectories and identify potential treatment options.
In many scientific contexts, different investigators experiment with or observe different variables with data from a domain in which the distinct variable sets might well be related. This sort of fragmentation sometimes occurs in molecular biology, whether in studies of RNA expression or studies of protein interaction,…
AniDS improves molecular force field modeling by learning anisotropic noise.
problem Molecular force field modeling suffers from oversimplified assumptions about atomic motions.
method AniDS introduces anisotropic noise generation for better modeling of directional and structural variability.
result AniDS outperforms existing methods on benchmarks, achieving significant improvements in force prediction accuracy.
Machine learning models simulate molecular spectra and reactions in solvents.
problem Accurate simulation of molecular spectra and reactions in solvent environments.
method Introduced FieldSchNet, a deep neural network for modeling molecular interactions with external fields.
result Demonstrated significant lowering of Claisen rearrangement reaction activation barrier using FieldSchNet.
Optimal algorithm selects biological models without prior info.
problem Determining the correct biological model without prior knowledge.
method Systems biology models and likelihood-free inference.
result Improved model selection performance over conventional methods.