A VAE model predicts material properties and microstructures.
problem Building forward and inverse structure-property linkages in materials science.
method Combines VAE with regression, using a two-level prior and multi-modal Gaussian mixture.
result The model achieves accurate forward and inverse predictions of material properties and microstructures.
Hybridizes physical and data-driven methods for predicting physicochemical properties.
problem Predicting physicochemical properties accurately using limited data.
method Distills physical method predictions into a prior model and combines with sparse experimental data using Bayesian inference.
result Significant improvements in predicting activity coefficients at infinite dilution compared to baselines and ensemble methods.
Two ML frameworks predict antibody properties using structural data.
problem Predicting antibody properties using sequence and structural data.
method ANTIPASTI and INFUSSE models using graph representations and neural networks.
result ANTIPASTI predicts binding affinity; INFUSSE predicts residue flexibility.
FlowMO uses Gaussian Processes for molecular property prediction with uncertainty.
problem Predicting molecular properties with uncertainty for small datasets.
method Gaussian Processes implemented in FlowMO, built on GPflow and RDKit.
result Comparable predictive performance to deep learning but superior uncertainty calibration.
Proposes a new model to predict polymer properties by integrating various data types.
problem Inaccurate polymer property prediction due to separate modeling of different data types.
method Multi-modal cascade feature transfer using GCN for chemical structure and molecular descriptors.
result Empirically evaluated model shows higher predictive performance than single-feature approaches.
Automates GNN design for molecular property prediction.
problem Designing and tuning GNN architectures for molecular property prediction is labor-intensive.
method Developed a NAS approach to automatically discover high-performing GNN architectures for MPNNs.
result Automatically discovered MPNNs outperform manually designed GNNs in molecular property prediction.
Flexible Kernels for Protein Property Prediction
problem Predicting protein properties from sparse experimental data
method Sequence kernels using evolutionary substitution matrices and local linearity
result Data-efficient models of protein property landscapes
Machine learning predicts liquid water properties from cluster data.
problem Accuracy of bulk properties from machine-learned potentials is limited by training data.
method Local, atom-centred descriptors enable prediction of bulk properties from cluster data.
result Excellent agreement with experimental and theoretical counterparts of liquid water properties.
PG-EVIKAL refines molecular property predictions using neighbor fusion and evidential neural networks.
problem Improving molecular property predictions using test-time neighbor fusion.
method Adapting evidential neural networks to refine predictions by re-ranking structurally similar neighbors.
result PG-EVIKAL reduces RMSE on 14 out of 16 molecular datasets, improving calibration and sequential refinement.
New method calibrates uncertainty in molecular property predictions.
problem Uncalibrated uncertainty estimates in molecular property predictions.
method Message Passing Neural Networks with calibrated probabilistic predictive distribution.
result Accurate molecular formation energy predictions with well-calibrated uncertainty.
Framework for assessing fairness across similar predictive models.
problem Fairness in predictive models across different groups.
method Develops a framework for characterizing fairness over the set of good models under selective labels.
result Framework can replace or audit models for better fairness properties.
Research predicts XRP price anomalies using graph topologies.
problem Forecasting extreme price movements in XRP cryptoasset.
method Analyzed topological features of XRP transaction graphs.
result Topological features indicate extreme price surges.
XIMP improves molecular property prediction by integrating multiple graph representations.
problem Graph neural networks struggle in data-scarce regimes and fail to surpass traditional methods.
method Cross-graph inter-message passing with multiple graph abstractions.
result XIMP outperforms state-of-the-art baselines across diverse molecular property tasks.
We propose a framework for the completely unsupervised learning of latent object properties from their interactions: the perception-prediction network (PPN). Consisting of a perception module that extracts representations of latent object properties and a prediction module that uses those extracted properties to simula…
Study compares atom representations in graph neural networks for molecular properties.
problem Incorrect attribution of results in molecular property prediction due to varying atom features.
method Evaluated multiple atom representations on free energy, solubility, and metabolic stability predictions.
result Different atom representations can lead to varying predictive performance in graph neural networks.
New model predicts radiative properties of nanoparticle layers with high accuracy and uncertainty.
problem Predicting radiative properties of nanoparticle embedded layers accurately and with uncertainty.
method Conditional normalizing flows learn conditional distributions of optical outputs given input parameters.
result The model achieves high predictive accuracy and reliable uncertainty estimates.
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 …
Decentralized prediction markets use AMMs to pool and withdraw liquidity, improving financial properties.
problem Creating a fair and efficient decentralized prediction market.
method Developed a liquidity-based AMM structure for prediction markets, studied liquidity management, and proposed trading fees.
result The decentralized AMM structure satisfies financial properties and can be managed with liquidity withdrawal.
Paper improves molecular property prediction using denoising autoencoders.
problem Limited data for molecular property prediction from 3D structures.
method Pre-training via denoising for learning molecular force fields.
result Achieves new state-of-the-art performance on QM9 dataset.
Study builds ML models to predict fuel properties accurately.
problem Accurate prediction of liquid fuel properties over a wide range of conditions.
method Used Gaussian Processes and probabilistic conditional generative learning to train ML models on fuel density data.
result ML models can predict fuel properties accurately across various pressure and temperature conditions.
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…
Boosting framework for vector-valued prediction with geometric stability.
problem Lack of a general theoretical understanding of aggregation for structured prediction.
method Identifies (α,β)-stability property and proposes a boosting framework based on exponential reweighting and geometric-median aggregation. result Obtains exponential decay of empirical divergence error under weak learner condition and (α,β)-stability. Rotationally equivariant convolutions improve molecular property prediction.
problem Predicting molecular properties using graph neural networks.
method Ablation study with rotationally equivariant and invariant convolutions on QM9 data set.
result Rotationally equivariant layers decrease test error by an average of 23%.
A new graph model HMG and neural network HMGNN improve molecule property predictions.
problem Predicting quantum mechanical properties of molecules with limited consideration of many-body interactions.
method Introducing heterogeneous molecular graphs (HMG) and building HMGNN on neural message passing scheme.
result HMGNN achieves state-of-the-art performance in 9 out of 12 tasks on the QM9 dataset.
Paper tackles multi-task learning for molecular property prediction with limited data.
problem Limited labeled data for each molecular property task in drug discovery.
method Proposes SGNN-EBM method to utilize relation graph between tasks and improve multi-task learning performance.
result Empirical results show the effectiveness of SGNN-EBM.
ASGN uses active semi-supervised learning to predict molecular properties efficiently.
problem Predicting molecular properties with scarce labeled data and high computational cost.
method ASGN combines a teacher-student framework with active learning to handle joint representation and property learning.
result ASGN achieves remarkable performance in property prediction on public datasets.
Paper introduces a method to predict molecule properties from diverse data sources.
problem Limited ability to accommodate scarce or fragmented training data.
method Adaptive Invariance using invariant risk minimization to generalize beyond heterogeneous data.
result Predictor outperforms state-of-the-art transfer learning methods by significant margin.
CoDrug uses KDE to create valid prediction sets for drug molecules under covariate shift.
problem Creating reliable uncertainty estimates for drug properties from computational models.
method CoDrug employs an energy-based model and KDE to assess and rectify distribution shift.
result CoDrug reduces the coverage gap by over 35% compared to non-adjusted conformal prediction sets.
New algorithm improves model generalization in structured biomedical domains.
problem Improving model generalization in structured biomedical domains.
method Proposes a new regret minimization (RGM) algorithm and its structured extension for better performance in diverse environments.
result Significantly outperforms previous state-of-the-art baselines on molecular property prediction, protein homology, and stability prediction.
Tornadoes are the most violent of all atmospheric storms. In a typical year, the United States experiences hundreds of tornadoes with associated damages on the order of one billion dollars. Community preparation and resilience would benefit from accurate predictions of these economic losses, particularly as populations…
Paper tackles robust prediction of nuclear reactor materials under scarce data.
problem Challenges of data scarcity and uncertainty in nuclear reactor design.
method Meta-learning approach informed by uncertainty and prior knowledge.
result Achieves superior performance in rupture life prediction.
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which we compute invariant "solid harmonic scattering coefficients" that account for di…
We study the strong predictable representation property in filtrations initially enlarged with a random variable L. We prove that the strong predictable representation property can always be transferred to the enlarged filtration as long as the classical density hypothesis of Jacod (1985) holds. This generalizes the ex…
Boosted conformal procedure improves prediction intervals.
problem Enhancing prediction interval properties like coverage and length.
method Gradient boosting to optimize conformity score function.
result Significant improvements in interval length and coverage.
A new readout layer improves graph property prediction.
problem Graph property prediction challenges due to information loss.
method Introduces a novel generalized global pooling layer for Message-Passing Neural Networks.
result New state-of-the-art results in graph property prediction.
Pricing a rental property on Airbnb is a challenging task for the owner as it determines the number of customers for the place. On the other hand, customers have to evaluate an offered price with minimal knowledge of an optimal value for the property. This paper aims to develop a reliable price prediction model using m…
MV-GNN improves molecular property prediction by integrating atom and bond information.
problem Accurately predicting molecular properties using graph neural networks.
method Multi-View Graph Neural Network (MV-GNN) architecture with shared self-attentive readout and cross-dependent message passing.
result MV-GNN achieves superior performance on molecular property prediction benchmarks.
Study evaluates uncertainty quantification methods for molecular property prediction.
problem Uncertainty in neural models for molecular property prediction.
method Systematically evaluated several UQ methods on five benchmark datasets.
result No single method is unequivocally superior, and none provides reliable error ranking across datasets.
Study links different drug property prediction methods and datasets.
problem Unclear which method is best for drug property prediction.
method Empirical study linking multiple datasets and methods.
result Best method depends on dataset, classical methods often outperform deep learning.
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…
Satellite imagery improves house price prediction models.
problem Improving accuracy of housing price estimation models.
method Transfer learning from ImageNet-pretrained Inception-v3 model to satellite images.
result Achieved a 10% improvement in R-squared score.
In chemistry, deep neural network models have been increasingly utilized in a variety of applications such as molecular property predictions, novel molecule designs, and planning chemical reactions. Despite the rapid increase in the use of state-of-the-art models and algorithms, deep neural network models often produce…
With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry, data is inherently small and fragmented. In this work, we develop an approach of using rule-based knowledge for training ChemNet, a transferable and generalizable de…
Machine learning predicts criminal networks' missing partnerships and future behavior.
problem Predicting and understanding criminal networks' properties and future behavior.
method Combining graph representation learning and machine learning methods.
result Outstanding accuracy in predicting missing criminal partnerships and future behavior.
The study compares Euclidean and cosine distances in medical drug prescription prediction.
problem Comparing Euclidean and cosine distances in medical drug prescription prediction.
method Established geometric properties and compared distances in real-world medical data.
result Different distances lead to different optimizing nonlinear kernel embedding frameworks.
Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update network which allows the information exchanged between atoms to depend on the hidde…
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…
Future predictions on sequence data (e.g., videos or audios) require the algorithms to capture non-Markovian and compositional properties of high-level semantics. Context-free grammars are natural choices to capture such properties, but traditional grammar parsers (e.g., Earley parser) only take symbolic sentences as i…