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.
Researchers derive the chemical potential equation for ideal agent systems.
In statistical physics, the conservation of particle number results in the equalization of the chemical potential throughout a system at equilibrium. In contrast, the homogeneity of utility in socio-economic models is usually thought to rely on the competition between individuals, leading to Nash equilibrium. We show t…
Transfer learning boosts chemically accurate neural network potentials for organic molecules.
The formal structure of geometrical thermodynamics is reviewed with particular emphasis on the geometry of equilibria submanifolds. On these submanifolds thermodynamic metrics are defined as the Hessian of thermodynamic potentials. Links between geometry and thermodynamics are explored for single and multiple component…
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical accuracy is still prohibitively expensive for ab-initio MBE to compete with force fi…
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…
We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry functions (ACSFs) but overcome the un…
MoFlow generates chemically valid molecular graphs from latent representations.
ML-FFs use ML to bridge chem. accuracy and efficiency.
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not …
CASTER predicts drug interactions using chemical substructures.
New method predicts activity coefficients for binary mixtures without using physical descriptors.
Geometric approach to thermodynamics of chemical reaction networks.
We compute the equivariant elliptic genera of several classes of ALE and ALF manifolds using localization in gauged linear sigma models. In the sigma model computation the equivariant action corresponds to chemical potentials for U(1) currents and the elliptic genera exhibit interesting pole structure as a function of …
We applied Dirac distribution, Bose-Einstein distribution, and occasionally Boltzmann-Gibbs distribution in order to determine which is optimal for income distribution on a large pool of countries. The best fit to the data was observed in the case of Fermi-Dirac distribution, for which the coefficient of determination …
AI learns to design chemical processes efficiently.
Generative model designs drug combinations for improved efficacy and reduced side effects.
Self-regularizing RBMs learn optimal hidden units efficiently.
The development of accurate and transferable machine learning (ML) potentials for predicting molecular energetics is a challenging task. The process of data generation to train such ML potentials is a task neither well understood nor researched in detail. In this work, we present a fully automated approach for the gene…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory computations or the limited accuracy of classical empirical force fields. Machine l…
A new method for inferring latent states in Markov jump processes.
TeaNet uses GCNs to model complex atomic interactions inspired by electronic relaxation.
The paper develops a Gaussian process model for predicting chemical efficacy.
This review discusses challenges and solutions for AI in chemical engineering.
Paper explores ML for UV spectra, showing transferability in chemical space.
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.
We introduce a novel class of localized atomic environment representations, based upon the Coulomb matrix. By combining these functions with the Gaussian approximation potential approach, we present LC-GAP, a new system for generating atomic potentials through machine learning (ML). Tests on the QM7, QM7b and GDB9 biom…
Analyzes Indian chemical industry post-Covid.
MEGAN models chemical reactions as graph edits, improving synthesis planning.
CRNN discovers chemical reaction pathways from 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…
ChemCrow enhances LLMs for chemistry tasks, automating complex chemical processes.
Chemical networks outperform spiking neural networks in classification tasks.
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 …
Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule properties, however, because of the heavy computational cost, it is difficult to search a…
MatGAN uses GAN to efficiently generate new inorganic materials.
DeepSIBA predicts biological effects of chemical structures using graph neural networks.
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…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional …
AI model identifies chemical agents in MCI with high accuracy.
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…
We analyze social and economic systems with a hierarchical structure and show that for such systems, it is possible to construct thermostatistics, based on the intermediate Gentile statistics. We show that in social and economic hierarchical systems there are elements that obey the Fermi-Dirac statistics and can be cal…
Hyperbolic volume correlates with chemical properties of fullerenes.
BN^2MF identifies unknown exposure patterns in environmental mixtures.
Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between superconductivity and chemical/structural properties of materials. To bridge the gap, several m…
A new graph model HMG and neural network HMGNN improve molecule property predictions.