A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
CRNN discovers chemical reaction pathways from data.
Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a catalyst allowed. This is a crucial step in efficient biomass conversion. The tradit…
MEGAN models chemical reactions as graph edits, improving synthesis planning.
PKB framework boosts genomic data analysis by integrating pathway knowledge.
A new method uses LLMs to discover causal pathways that affect fairness in machine learning.
In this work, we developed a network inference method from incomplete data ("PathInf") , as massive and non-uniformly distributed missing values is a common challenge in practical problems. PathInf is a two-stages inference model. In the first stage, it applies a data summarization model based on maximum likelihood to …
The paper proposes a method to predict the performance of data-driven algorithms using surrogate models.
Paper relaxes faithfulness assumption for causal discovery using interventions.
Hopfield networks improve reaction template prediction for few/zero-shot scenarios.
Complex systems may contain heterogeneous types of variables that interact in a multi-level and multi-scale manner. In this context, high-level layers may considered as groups of variables interacting in lower-level layers. This is particularly true in biology, where, for example, genes are grouped in pathways and two …
Automated digital twin discovery from biological data improves drug discovery and personalized medicine.
ASD algorithm maximizes model estimates by adaptively labeling points.
engGNN combines external and generated graphs to improve disease classification and biomarker discovery.
DeepSIBA predicts biological effects of chemical structures using graph neural networks.
RC flow learns molecular kinetics in low dimensions.
BioBO optimizes gene perturbation design using Bayesian optimization with biological priors.
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added molecules (chemicals or transportation fuels). One motivation for our study stems fr…
M-CaStLe discovers causal structures in multivariate space-time data.
Deep learning improves model discovery from sparse sensor data.
Perfect adaptation in systems is identified and tested using graphical tools.
Paper uses machine learning to identify key pathways for c-di-GMP in bacterial genomes.
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly non-equilibrium nature. Here, we proposed a time series guided clustering algorithm to ge…
Motivation: Identifying interaction clusters of large gene regulatory networks (GRNs) is critical for its further investigation, while this task is very challenging, attributed to data noise in experiment data, large scale of GRNs, and inconsistency between gene expression profiles and function modules, etc. It is prom…
Local discovery method uncovers direct unfairness in complex systems.
The analysis of cancer genomic data has long suffered "the curse of dimensionality". Sample sizes for most cancer genomic studies are a few hundreds at most while there are tens of thousands of genomic features studied. Various methods have been proposed to leverage prior biological knowledge, such as pathways, to more…
Bayesian approach infers signaling pathways from data.
We use the formalism of Geometrothermodynamics to describe chemical reactions in the context of equilibrium thermodynamics. Any chemical reaction in a closed system is shown to be described by a geodesic in a dimensional manifold that can be interpreted as the equilibrium space of the reaction. We first show this i…
We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts…
We categorise coherent band (aka nullification) pathways between knots and 2-component links. Additionally, we characterise the minimal coherent band pathways (with intermediates) between any two knots or 2-component links with small crossing number. We demonstrate these band surgeries for knots and links with small cr…
Upper bound on CRN reaction rates derived using information geometry.
Graphs predict reaction conditions for organic chemistry.
Novel deep learning method predicts reaction coordinates and future MD trajectories.
Bayesian hypergraph inference models disease pathways from EHR data.
In many scientific studies, it becomes increasingly important to delineate the causal pathways through a large number of mediators, such as genetic and brain mediators. Structural equation modeling (SEM) is a popular technique to estimate the pathway effects, commonly expressed as products of coefficients. However, it …
Machine learning enhances cosmology through new tools and data analysis.
Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path prediction model (ELECTRO) to learn these sequences directly from raw reaction …
METRO predicts reactions using minimal templates, reducing computational overhead and achieving state-of-the-art results.
Chemical networks outperform spiking neural networks in classification tasks.
Identifying altered pathways that are associated with specific cancer types can potentially bring a significant impact on cancer patient treatment. Accurate identification of such key altered pathways information can be used to develop novel therapeutic agents as well as to understand the molecular mechanisms of variou…
Motivation: Untargeted metabolomics comprehensively characterizes small molecules and elucidates activities of biochemical pathways within a biological sample. Despite computational advances, interpreting collected measurements and determining their biological role remains a challenge. Results: To interpret measurement…
Bayesian inference for biochemical reaction networks using jump-diffusion approximations.
Motivated by an important insight from neural science, we propose a new framework for understanding the success of the recently proposed "maxout" networks. The framework is based on encoding information on sparse pathways and recognizing the correct pathway at inference time. Elaborating further on this insight, we pro…
We generalize the reaction-diffusion model A + B -> 0 in order to study the impact of an excess of A (or B) at the reaction front. We provide an exact solution of the model, which shows that linear response breaks down: the average displacement of the reaction front grows as the square-root of the imbalance. We argue t…
The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable. The current solution utilizes reaction templates to limit the space, but it suffers from coverage and eff…
Joint replacement is the most common inpatient surgical treatment in the US. We investigate the clinical pathway optimization for knee replacement, which is a sequential decision process from onset to recovery. Based on episodic claims from previous cases, we view the pathway optimization as an intelligence crowdsourci…
SWA selects important features from large data sets, controlling false discovery rate.
New method uses machine learning to analyze catalyst reactions.
CSLVAE generates large chemical libraries efficiently.