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…
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48 results for “desirable properties”
Paper proposes a method to design molecules with specific properties.
problem Designing molecules with desired chemical and biological properties.
method Energy-based model in latent space, SGDS algorithm for gradual distribution shifting.
result Method achieves strong performances on various molecule design tasks.
Two models are identified for robust cross-impact analysis.
problem Developing and validating cross-impact models that fit data and are well-behaved.
method Classified cross-impact models according to desirable properties and evaluated them on three asset classes.
result Only one model satisfies all desirable properties and is suitable for applications.
We propose a novel computational strategy for de novo design of molecules with desired properties termed ReLeaSE (Reinforcement Learning for Structural Evolution). Based on deep and reinforcement learning approaches, ReLeaSE integrates two deep neural networks - generative and predictive - that are trained separately b…
Uniform covers with a finite-dimensional nerve are rare (i.e., do not form a cofinal family) in many separable metric spaces of interest. To get hold on uniform homotopy properties of these spaces, a reasonably behaved notion of an infinite-dimensional metric polyhedron is needed; a specific list of desired properties …
OptiGAN uses GAN and RL to optimize sequence generation for specific goals.
problem Challenging in sequence generation tasks to generate sequences with specific desired goals.
method Integrates GAN and RL to optimize desired goal scores using policy gradients.
result Achieves higher desired scores in text and real-valued sequence generation.
C-Learner improves stability of plug-in estimators for causal inference.
problem Limited overlap between treatment and control groups leads to unstable estimates.
method Constrained learning framework that achieves stability and asymptotic properties.
result Constrained learning produces stable estimates with desirable asymptotic properties.
Future advancement of engineering applications is dependent on design of novel materials with desired properties. Enormous size of known chemical space necessitates use of automated high throughput screening to search the desired material. The high throughput screening uses quantum chemistry calculations to predict mat…
New method steers protein design towards desired properties.
problem Challenges in designing proteins with specific structures and properties.
method Feynman-Kac framework applied to RFdiffusion models with guiding potentials.
result Significant improvement in predicted interface energetics and binder designability.
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 …
Symbolic regression improved by incorporating prior knowledge.
problem Insufficient guidance from training data alone for model accuracy.
method Multi-objective symbolic regression combining training data and prior constraints.
result Models that fit training data well and comply with prior knowledge.
We consider the problem of learning low-dimensional representations for large-scale Markov chains. We formulate the task of representation learning as that of mapping the state space of the model to a low-dimensional state space, called the kernel space. The kernel space contains a set of meta states which are desired …
Interpolation can prevent classifiers from having desired invariance properties.
problem Invariance properties in over-parameterized models are often ineffective.
method Theoretical analysis and algorithm design for non-interpolating classifiers.
result Interpolating classifiers cannot satisfy desired invariance properties.
A new model designs molecules with desired properties.
problem Finding molecules with optimal chemical or biological properties.
method A latent prompt Transformer model with three components: latent vector, molecule generation, and property prediction.
result The model achieves state-of-the-art performance on molecule design tasks.
Large Learning Rates Simultaneously Achieve Robustness to Spurious Correlations and Compressibilitycs.LG
Large learning rates enhance model robustness and compressibility.
problem Achieving robustness and resource-efficiency in machine learning models.
method Identifying and utilizing large learning rates as a facilitator for robustness and compressibility.
result Large learning rates produce desirable representation properties and compare favorably to other methods.
Replicating Market Makersq-fin.MF
Method constructs CFMMs matching desired payoffs.
problem Creating CFMMs with specific payoff functions.
method Uses convex analysis and Fenchel conjugacy.
result Every concave, nonnegative, nondecreasing, 1-homogeneous payoff has a corresponding convex CFMM.
The study improves compound selection in in silico screening by focusing on model's ability to predict desirable outcomes.
problem Improving compound selection in in silico screening to reduce errors and enhance generalization.
method Extending learning theory, the study analyzes the impact of selection policies on generalization and proposes a method to mitigate challenges.
result Generalization can be enhanced by considering a model's ability to predict the fraction of desired outcomes in a batch.
Quantum models generate financial time series with desired properties.
problem Generating synthetic financial data with temporal correlations.
method Quantum generative adversarial networks (QGANs) with quantum and classical components.
result QGANs can generate financial time series with matching distribution and temporal correlations.
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 …
This paper develops tools for nonreversible MCMC with convergence guarantees.
problem Designing nonreversible MCMC kernels with convergence guarantees.
method Develops tools for nonreversible Markov kernels using conditional invertible transforms.
result Ensures nonreversible kernels have the desired invariance property and lead to convergent algorithms.
In applications such as molecule design or drug discovery, it is desirable to have an algorithm which recommends new candidate molecules based on the results of past tests. These molecules first need to be synthesized and then tested for objective properties. We describe ChemBO, a Bayesian optimization framework for ge…
Improved ResNets and DenseNets models for better feature reuse.
problem Diminishing feature reuse in ResNets and DenseNets.
method ResNEsts and DenseNEsts are block-based DNN models with improved representation guarantees.
result Wide ResNEsts with bottleneck blocks can guarantee desirable training properties.
Proposes a method to improve classification robustness against label noise.
problem Improving classification robustness against label noise.
method Extends a simple regression approach to classification, modeling labels as samples from a logistic-normal distribution.
result The method improves robustness against label noise in classification.
ESS-Flow guides flow models without retraining, using Bayesian inference in source space.
problem Training flow models on paired data for conditional generation or sample production.
method Gradient-free Bayesian inference in source space using Elliptical Slice Sampling.
result Effective in diverse tasks including material design and protein structure prediction.
Recent papers have formulated the problem of learning graphs from data as an inverse covariance estimation with graph Laplacian constraints. While such problems are convex, existing methods cannot guarantee that solutions will have specific graph topology properties (e.g., being -partite), which are desirable for so…
Multiple regression has been the go-to method for data analysis for generations of scholars due to its transparency, interpretability, and desirable theoretical properties. However, the method's simplicity precludes the discovery of complex heterogeneities in the data. We introduce the Method of Direct Estimation and I…
Paper proposes f-EBM for training deep EBMs using various f-divergences.
problem Training deep EBMs with intractable partition functions.
method Introduces f-EBM framework and optimization algorithm for any f-divergence.
result f-EBM outperforms contrastive divergence and other f-divergences.
Paper tackles goal-directed generation of discrete structures using conditional generative models.
problem Challenges in generating structured discrete data, especially for problems like program synthesis and materials design.
method Investigates conditional generative models to directly model the distribution of discrete structures given properties of interest. Introduces a novel approach to optimize a reinforcement learning objective.
result Improvements over maximum likelihood estimation and other baselines in generating molecules and identifying short python expressions.
We study reparametrization invariant Sobolev metrics on spaces of regular curves. We discuss their completeness properties and the resulting usability for applications in shape analysis. In particular, we will argue, that the development of efficient numerical methods for higher order Sobolev type metrics is an extreme…
Counterfactual post-hoc interpretability approaches have been proven to be useful tools to generate explanations for the predictions of a trained blackbox classifier. However, the assumptions they make about the data and the classifier make them unreliable in many contexts. In this paper, we discuss three desirable pro…
Study smooth manifolds using disc-presheaves.
problem Understanding smooth manifolds.
method Using presheaves on a category of discs.
result Disc-presheaves have desirable properties and strong applications.
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…
StarNet trains deep models without gradients using linear equations.
problem Training deep generative models with gradients.
method Solving determined systems of linear equations.
result Least-square bounds for latent codes and model parameters.
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is typically simulated with differential equations parameterized by a Hamiltonian,…
It has been noted in existing literature that over-parameterization in ReLU networks generally improves performance. While there could be several factors involved behind this, we prove some desirable theoretical properties at initialization which may be enjoyed by ReLU networks. Specifically, it is known that He initia…
The impressive performance of neural networks on natural language processing tasks attributes to their ability to model complicated word and phrase compositions. To explain how the model handles semantic compositions, we study hierarchical explanation of neural network predictions. We identify non-additivity and contex…
Generative neural network designs novel 3D molecules with specified properties.
problem Designing molecules with desired properties in chemistry.
method Conditional generative neural network for 3D molecular structures.
result Demonstrated utility in generating novel molecules with specified motifs or composition.
Quantification is the task of estimating, given a set of unlabelled items and a set of classes , the prevalence (or `relative frequency') in of each class . While quantification may in principle be solved by classifying each item in and…
We introduce Implicit Policy, a general class of expressive policies that can flexibly represent complex action distributions in reinforcement learning, with efficient algorithms to compute entropy regularized policy gradients. We empirically show that, despite its simplicity in implementation, entropy regularization c…
New guarantees for asymmetric sketching in compressive learning.
problem Statistical guarantees for compressive learning with asymmetric feature maps.
method Proves existing guarantees carry over to asymmetric scheme with LPD property, applies to quantized sketches.
result Existing statistical guarantees for compressive learning extend to asymmetric schemes with controlled error.
We regard explanations as a blending of the input sample and the model's output and offer a few definitions that capture various desired properties of the function that generates these explanations. We study the links between these properties and between explanation-generating functions and intermediate representations…
Recent research has demonstrated that feature attribution methods for deep networks can themselves be incorporated into training; these attribution priors optimize for a model whose attributions have certain desirable properties -- most frequently, that particular features are important or unimportant. These attributio…
Data analytics using machine learning (ML) has become ubiquitous in science, business intelligence, journalism and many other domains. While a lot of work focuses on reducing the training cost, inference runtime and storage cost of ML models, little work studies how to reduce the cost of data acquisition, which potenti…
Paper introduces a new topological loss for better convergence.
problem Optimizing topological losses for model's desired topological behavior.
method Introduces a new regularized topology-aware loss function.
result Guarantees efficient optimization of the new loss function.
The paper proposes a method to align AI models using conformal risk control.
problem Aligning AI models to meet end-user requirements in non-generative settings.
method Post-processing a pre-trained model to better align with a subset of functions using conformal risk control.
result A probabilistic guarantee that the resulting conformal interval around a model contains a function approximately satisfying a desired property.
To evaluate disentangled representations several metrics have been proposed. However, theoretical guarantees for conventional metrics of disentanglement are missing. Moreover, conventional metrics do not have a consistent correlation with the outcomes of qualitative studies. In this paper we analyze metrics of disentan…
Unified platform SOCRATES for neural network analysis.
problem Analyzing neural networks for bugs and fairness.
method Standardized format, assertion language, and multiple analysis algorithms.
result Unified platform for neural network analysis.
The paper introduces MRVaR and MRCov for elliptical and log-elliptical distributions.
problem Risk management of regulation and investment purposes.
method Proposes MRVaR and MRCov as risk measures for elliptical and log-elliptical distributions.
result Explicit expressions of MRVaR and MRCov derived for multivariate (log-)elliptical distributions.