Reactmine infers chemical reactions from time series data, overcoming sparse model limitations.
problem Inferring chemical reaction networks from time series data, especially when initial conditions are not varied.
method Sequential reaction inference in a search tree, ranking and re-optimizing kinetics.
result Reactmine successfully infers preponderant regulations in real datasets, matching model-based analyses.
Bayesian neural networks improve stellar age predictions with reduced uncertainty.
problem Handling uncertainties in stellar dating using complex data relationships.
method Hierarchical Bayesian architecture with neural networks for probabilistic modeling.
result Age predictions with reduced uncertainty and mean absolute error < 1 Ga.
Clock theorem extended to knotoids and linkoids.
problem Generalizing the Clock Theorem to knotoids and linkoids.
method Extending the Clock Theorem to knotoids and linkoids.
result Clock states of knotoid diagrams form a lattice under transpositions.
This paper is about the clock number of a knot. First we define the clock number by using states of a knot defined by Kauffman. Next we show that if K is a prime knot, its clock number is greater than or equal to its crossing number. Finally we prove that its clock number is equal to its crossing number if and only if …
HTFM improves mode coverage and tail-statistic recovery for heavy-tailed data.
problem Tackles heavy-tailed data in various domains with rare events.
method Proposes a framework using clock-conditioned Gaussian sources and truncated logsignature features.
result Improves mode coverage, sample quality, and tail-statistic recovery over Gaussian flow matching and baselines.
Generalizes Kauffman's clock theorem to surfaces.
problem Proving a lattice structure on graph states in various surfaces.
method Using matchings and graph orientations, extending Propp's results.
result Two generalizations of Kauffman's theorem for more surfaces.
Paper introduces clock moves for plane graphs and proves Alexander polynomial properties.
problem Alexander polynomial of plane graphs and unimodality of coefficients.
method Introduces clock moves for plane graphs and develops a spanning tree model of Alexander polynomial.
result Proves unimodal property of Alexander polynomial coefficients and confirms conjectures.
State-of-the-art link prediction utilizes combinations of complex features derived from network panel data. We here show that computationally less expensive features can achieve the same performance in the common scenario in which the data is available as a sequence of interactions. Our features are based on social vec…
Improved stochastic clocks for financial models without increasing trades.
problem Dealing with asymmetrical and tail risks in financial returns.
method Proposes a new approach to regulate Lévy subordinators for financial models.
result Achieves arbitrarily large skewness and excess kurtosis of returns.
Study efficient pricing for barrier options in stochastic-volatility models with leverage correction.
problem Barrier options are sensitive to volatility dynamics, especially leverage, making accurate pricing difficult.
method Developed a class of continuous-path stochastic-clock volatility models and a systematic small-ρ expansion to incorporate leverage.
result Transform-only pricing formulas for barrier derivatives are fast and numerically stable, even for negative leverage.
The paper characterizes discrete Morse functions on knot diagrams and generalizes a clock theorem.
problem Characterizing discrete Morse functions on knot diagrams and generalizing a clock theorem.
method Using matchings on the Tait graph, the paper constructs discrete Morse functions and counts them with a formula involving the graph Laplacian. It also proves a bijection between these functions and certain rooted spanning forests.
result The paper provides a closed formula for counting discrete Morse functions and generalizes a clock theorem.
We formulate simple assumptions, implying the Robbins-Monro conditions for the Q-learning algorithm with the local learning rate, depending on the number of visits of a particular state-action pair (local clock) and the number of iteration (global clock). It is assumed that the Markov decision process is communicatin…
The Kelly rule fails to maximize growth in a time-changed return setting.
problem Performance of the Kelly rule in a time-changed return process.
method Investigated the Kelly rule in a semi-martingale setting with a time change process.
result The Kelly rule does not maximize average growth rate in a non-normal log-return setting.
The paper develops a Gaussian process model for predicting chemical efficacy.
problem Statistical methodologies for analyzing chemical databases are limited.
method Conditional Gaussian process models with Tanimoto distance and a scaling parameter.
result Predictive performance improves when accounting for chemical space correlation.
We introduce a linear space of finitely additive measures to treat the problem of optimal expected utility from consumption under a stochastic clock and an unbounded random endowment process. In this way we establish existence and uniqueness for a large class of utility maximization problems including the classical one…
Paper analyzes systematic jump risk around the clock using news narratives.
problem Identifying and managing priced risks in real-time market conditions.
method Combining high-frequency market data with news narratives classified by an LLM.
result Significant heterogeneity in risk premia, with macroeconomic news commanding the largest premium.
We introduce a linear space of finitely additive measures to treat the problem of optimal expected utility from consumption under a stochastic clock and an unbounded random endowment process. In this way we establish existence and uniqueness for a large class of utility-maximization problems including the classical one…
This review discusses challenges and solutions for AI in chemical engineering.
problem Challenges in applying classical machine learning to chemical engineering data.
method Identifying four data characteristics and discussing their applications and solutions.
result Current research extends data science and machine learning to handle chemical engineering data challenges.
A new uncertainty principle helps traders better understand market activity.
problem Understanding high-frequency market activity and correlation.
method Integrates market activity, order-flow overlap, and response time into a clock-dependent uncertainty principle.
result Six rules of thumb for traders operating at market-making frequencies.
Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained chemists several days to complete. Given a chemical formula, there could be over a…
GraphAF generates chemically valid molecules efficiently and accurately.
problem Generating chemically valid molecular structures while optimizing chemical properties.
method Flow-based autoregressive model combining autoregressive and flow-based approaches.
result GraphAF generates 68% chemically valid molecules without chemical knowledge rules and 100% with rules, achieving state-of-the-art performance.
Analyzes Indian chemical industry post-Covid.
problem Global uncertainty impacts chemical industry performance.
method Fundamental analysis of key players and trends.
result Various geopolitical and macroeconomic trends shape industry performance.
MEGAN models chemical reactions as graph edits, improving synthesis planning.
problem Generating and predicting chemical reactions under constraints.
method End-to-end encoder-decoder neural model inspired by arrow pushing formalism.
result State-of-the-art accuracy in standard benchmarks for retrosynthesis prediction.
CRNN discovers chemical reaction pathways from data.
problem Challenging to infer reaction pathways for complex systems.
method Neural network approach that satisfies fundamental physics laws.
result CRNN autonomously discovers reaction pathways from species concentration data.
Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex chemical properties. In this work, we develop SMILES2vec, a deep RNN that automat…
Chemical networks outperform spiking neural networks in classification tasks.
problem Learning tasks with spiking neural networks require hidden layers, which are computationally expensive.
method Used deterministic mass-action kinetics to prove chemical reaction networks without hidden layers can solve tasks previously solved by spiking neural networks.
result A chemical reaction network without hidden layers outperforms a spiking neural network with hidden layers in a handwritten digit classification task.
With the rise of deep neural networks for quantum chemistry applications, there is a pressing need for architectures that, beyond delivering accurate predictions of chemical properties, are readily interpretable by researchers. Here, we describe interpretation techniques for atomistic neural networks on the example of …
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.
Researchers derive the chemical potential equation for ideal agent systems.
problem Missing equation of state for chemical potential in ideal agent systems.
method Derived from econophysical model assumptions of ideal agent systems.
result Equation of state for chemical potential derived for ideal agent systems.
Chemical transport models (CTMs), which simulate air pollution transport, transformation, and removal, are computationally expensive, largely because of the computational intensity of the chemical mechanisms: systems of coupled differential equations representing atmospheric chemistry. Here we investigate the potential…
MatGAN uses GAN to efficiently generate new inorganic materials.
problem Efficiently searching the vast chemical design space for new materials.
method Generative adversarial network (GAN) trained on ICSD materials database.
result 92.53% novelty and 84.5% chemically valid samples generated.
DeepSIBA predicts biological effects of chemical structures using graph neural networks.
problem Predicting biological effects of chemical structures for drug discovery.
method Siamese Graph Convolutional Neural Networks for structure-biological effect mapping.
result Highly accurate predictions of biological effects for structurally dissimilar compounds.
In this work, we present an application of Locally Interpretable Machine-Agnostic Explanations to 2-D chemical structures. Using this framework we are able to provide a structural interpretation for an existing black-box model for classifying biologically produced fuel compounds with regard to Research Octane Number. T…
AI model identifies chemical agents in MCI with high accuracy.
problem Identifying chemical agents in mass casualty incidents.
method Reverse engineered signs/symptoms, trained using ANN, BDT, and WISER.
result WISER outperformed ANN and BDT in identifying chemical agents.
Generating molecules with desired chemical properties is important for drug discovery. The use of generative neural networks is promising for this task. However, from visual inspection, it often appears that generated samples lack diversity. In this paper, we quantify this internal chemical diversity, and we raise the …
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…
The Clock Drawing Test (CDT) is a rapid, inexpensive, and popular neuropsychological screening tool for cognitive conditions. The Digital Clock Drawing Test (dCDT) uses novel software to analyze data from a digitizing ballpoint pen that reports its position with considerable spatial and temporal precision, making possi…
Hyperbolic volume correlates with chemical properties of fullerenes.
problem Understanding the relationship between fullerene structure and chemical properties.
method Calculated hyperbolic volumes of fullerenes and correlated them with topological indices.
result Hyperbolic volume correlates with Wiener index and other topological indices of fullerenes.
New CTBNs with clocks allow for non-exponential survival times.
problem Modeling phenomena with non-exponential survival times in continuous time.
method Introduced node-wise clocks to construct graph-coupled semi-Markov chains, enabling non-exponential survival times without auxiliary states.
result Parameter and structure inference algorithms provided, demonstrating advantages over current CTBN extensions.
Deep RL finds efficient pathways for sugar to chemicals.
problem Finding efficient pathways from sugar to value-added chemicals.
method Markov decision process with deep reinforcement learning.
result Promising preliminary results in efficient biomass conversion.
A new pricing controller handles resource constraints to infer target prices effectively.
problem Resource constraints prevent fixed-price inference, leading to support exclusion.
method Formalizes support-exclusion failure, designs a target-aware controller, and uses a realized information clock.
result The controller can certify feasible target bands and log continuous local densities, leading to polynomial rates of inference.
During reactive transport modeling, the computational cost associated with chemical reaction calculations is often 10-100 times higher than that of transport calculations. Most of these costs results from chemical equilibrium calculations that are performed at least once in every mesh cell and at every time step of the…
Optimizer memory affects learning rate sensitivity in shuffle order, impacting fine-tuning noise.
problem Optimizer memory affects the learning rate sensitivity in shuffle order, leading to fine-tuning noise.
method Isolated the mechanism of fixed-clock optimizer memory affecting the learning rate sensitivity in shuffle order, deriving a fit-free way to size the noise.
result Fixed-clock optimizers like AdamW produce a larger first-order noise channel compared to memoryless optimizers, affecting fine-tuning comparisons.
A new method uses active learning to improve chemical simulation efficiency.
problem Efficiently estimating equilibrium-based chemical simulations.
method Sequential data-driven approach using Gaussian process uncertainty.
result Significantly reduced number of function evaluations.
Chemical autoencoders are attractive models as they combine chemical space navigation with possibilities for de-novo molecule generation in areas of interest. This enables them to produce focused chemical libraries around a single lead compound for employment early in a drug discovery project. Here it is shown that the…
NLP techniques improve drug discovery by analyzing chemical and protein text.
problem Improving drug discovery through better analysis of chemical and protein text.
method Natural language processing techniques applied to biochemical entities.
result Enhanced prediction of molecular properties and design of novel molecules.
Framework separates chemical and structural contributions to aqueous solubility.
problem Merging chemical and structural information in solubility models obscures their relative importance.
method Additive MLP-GNN framework with separate chemical and structural branches.
result Framework reveals distinct roles of chemical and structural information in solubility.
A framework separates chemical and structural contributions to aqueous solubility.
problem Merging chemical and structural information in solubility models obscures their relative contributions.
method Additive MLP-GNN framework with separate chemical and structural branches.
result Framework reveals distinct roles of chemical and structural information in solubility.