Paper proposes a method to design molecules with specific properties.
arXiv research
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Deep models generate geometric objects with global properties.
The paper tests properties of trees in graphical models using covariance queries.
A VAE model predicts material properties and microstructures.
This paper explores the information-theoretic limitations of graph property testing in zero-field Ising models. Instead of learning the entire graph structure, sometimes testing a basic graph property such as connectivity, cycle presence or maximum clique size is a more relevant and attainable objective. Since property…
This paper presents a model that uses the information that sellers publish in real estate market websites to predict whether a property has higher or lower price than the average price of its similar properties. The model learns the correlation between price and information (text descriptions and features) of real esta…
The balance property is crucial for insurance pricing, ensuring total actuarial price equals loss. Maximum likelihood GLMs fulfill it, but Lindholm-Wüthrich suggests three methods, with constrained GLM being superior.
We investigate probabilistic graphical models that allow for both cycles and latent variables. For this we introduce directed graphs with hyperedges (HEDGes), generalizing and combining both marginalized directed acyclic graphs (mDAGs) that can model latent (dependent) variables, and directed mixed graphs (DMGs) that c…
Develops Active Fourier Auditor to estimate ML model properties without reconstructing them.
Study builds ML models to predict fuel properties accurately.
A new model designs molecules with desired properties.
This paper analyzes how data and model properties affect membership inference attacks.
Paper verifies RNNs using automata learning and model checking.
Linear properties are either universal or absent across language models.
Random groups with high density have Property (T).
Designing a molecule with desired properties is one of the biggest challenges in drug development, as it requires optimization of chemical compound structures with respect to many complex properties. To augment the compound design process we introduce Mol-CycleGAN - a CycleGAN-based model that generates optimized compo…
Study examines auditing fairness in evolving models, identifying strategic updates that preserve audit properties.
We assume that a high-dimensional datum, like an image, is a compositional expression of a set of properties, with a complicated non-linear relationship between the datum and its properties. This paper proposes a factorial mixture prior for capturing latent properties, thereby adding structured compositionality to deep…
We construct default-free interest rate models in the spirit of the well-known Markov funcional models: our focus is analytic tractability of the models and generality of the approach. We work in the setting of state price densities and construct models by means of the so called propagation property. The propagation pr…
Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design method that facilitates generating new molecules with desired properties. The p…
Flexible Kernels for Protein Property Prediction
A new model uses Toeplitz matrices to analyze time-series data transitions.
New method uses cycle consistency to enforce invariance in latent space.
Elasticity images map biomechanical properties of soft tissues to aid in the detection and diagnosis of pathological states. In particular, quasi-static ultrasonic (US) elastography techniques use force-displacement measurements acquired during an US scan to parameterize the spatio-temporal stress-strain behavior. Curr…
The paper extends sequences while preserving statistical properties using a mixture model.
Two ML frameworks predict antibody properties using structural data.
Paper introduces attacks to infer GAN training dataset properties.
Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes increasingly challenging when there are many property constraints. We propose to offset…
Two models are identified for robust cross-impact analysis.
The first goal of this note is to study the Almansi property on an m-dimensional model in the sense of Greene and Wu and, more generally, in a Riemannian geometric setting. In particular, we shall prove that the only model on which the Almansi property is verified is the Euclidean space R^m. In the second part of the p…
Framework for interpreting ML models to reveal properties of real-world phenomena.
How can we model networks with a mathematically tractable model that allows for rigorous analysis of network properties? Networks exhibit a long list of surprising properties: heavy tails for the degree distribution; small diameters; and densification and shrinking diameters over time. Most present network models eithe…
Proposes a new model to predict polymer properties by integrating various data types.
IH-GAN models cellular structures accurately and improves structural performance.
Study shows explanation disparities in machine learning models are influenced by data and model properties.
Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used different architectures for our models and the results clearly demonstrate that …
We show how risk measures originally defined in a model free framework in terms of acceptance sets and reference assets imply a meaningful underlying probability structure. Hereafter we construct a maximal domain of definition of the risk measure respecting the underlying ambiguity profile. We particularly emphasise li…
We study the long-term memory in diverse stock market indices and foreign exchange rates using the Detrended Fluctuation Analysis(DFA). For all daily and high-frequency market data studied, no significant long-term memory property is detected in the return series, while a strong long-term memory property is found in th…
This study reveals a Min-Max property in LeNet's convolutional layers, enhancing adversarial robustness.
In this paper, the agent-based modeling is employed to model the effect of intellectual property policy at the speed of technological advancement. Every agent has inborn preferences towards investing their capital into independent technological development, innovation appropriation, and production. The relative cost of…
Multi-party machine learning leaks global dataset properties even with black-box access.
New model predicts radiative properties of nanoparticle layers with high accuracy and uncertainty.
While it has not yet been proven, empirical evidence suggests that model generalization is related to local properties of the optima which can be described via the Hessian. We connect model generalization with the local property of a solution under the PAC-Bayes paradigm. In particular, we prove that model generalizati…
This work introduces new ways to compare adversarial robustness of classifiers globally.
Determinantal point processes (DPPs) are probabilistic models for repulsion. When used to represent the occurrence of random subsets of a finite base set, DPPs allow to model global negative associations in a mathematically elegant and direct way. Discrete DPPs have become popular and computationally tractable models f…
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…
Hybrid model speeds up galaxy simulations by incorporating baryonic properties.
Framework for assessing fairness across similar predictive models.