Bayesian neural networks quantify uncertainty in molecular property predictions.
problem Uncertainty in molecular property predictions due to limited data quality and quantity.
method Bayesian neural networks to decompose and quantify model- and data-driven uncertainties.
result Data noise significantly affects data-driven uncertainties in molecular property predictions.
Mol-CycleGAN generates optimized molecules with similar structure.
problem Designing molecules with desired properties is challenging.
method CycleGAN-based model that generates optimized compounds with high structural similarity.
result Significantly outperforms previous results in optimizing penalized logP of drug-like molecules.
CORE optimizes molecules by copying or generating substructures, improving accuracy.
problem Inaccurate substructure prediction in molecule optimization.
method Copy & Refine (CORE) strategy combining scaffolding tree generation and adversarial training.
result Significant improvement in various molecule optimization metrics.
The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, assessing the performance of such generative models is notoriously difficult. Metrics that are typically used to assess the performance of such generative models are the perc…
Efficient molecular optimization using probabilistic hypergraph grammars and reinforcement learning.
problem Optimizing molecular structures for better performance in various benchmarks.
method Inferred a hypergraph replacement grammar from ChEMBL, used conditional priors for policy model, and applied a modified policy gradient algorithm.
result The approach results in a molecular distribution closer to the training set than using equal or unconditional priors.
Active-GRPO improves molecular optimization by actively deciding when to imitate or self-improve.
problem Training robust and efficient molecular optimization models with large language models.
method Active-GRPO combines imitation and reinforcement learning, upgrading references and policies dynamically.
result Improves molecular optimization performance, achieving statistically significant gains.
Fuzzy prediction sets generalize binary predictions to include elements at varying confidence levels.
problem Binary prediction sets are limited; fuzzy prediction sets offer richer guarantees.
method Generalize prediction sets to fuzzy sets, showing they are e-values with merging properties.
result Optimal e-values lead to optimal fuzzy prediction sets, including optimal conformal prediction.
Paper defines predictive multiplicity and measures its severity in classification problems.
problem Challenges in machine learning due to competing models with conflicting predictions.
method Formal measures and integer programming tools for linear classification problems.
result Real-world datasets may admit competing models with wildly conflicting predictions.
A novel continual prediction model outperforms traditional one-time models in predicting AKI.
problem Optimally predicting AKI before it develops during a hospital stay.
method A novel continual prediction model that predicts AKI every time a patient's AKI-relevant variable changes in the EHR.
result The continual prediction model outperformed traditional one-time models, achieving a higher AUC of 0.724 compared to 0.653.
This paper re-examines conformal e-prediction and its advantages over conformal prediction.
problem The relationship between conformal prediction and conformal e-prediction.
method Systematic re-examination of conformal prediction and conformal e-prediction from a modern perspective.
result Conformal e-prediction has advantages such as ease of designing conditional predictors and guaranteed validity of cross-predictors.
Two new methods improve efficiency of conformal predictive systems.
problem Efficiency of conformal predictive systems in regression problems.
method Split conformal predictive systems and cross-conformal predictive systems.
result Cross-conformal predictive systems are more efficient but not guaranteed valid.
Self-calibrating conformal prediction improves interval efficiency and offers a practical alternative.
problem Improving the reliability and uncertainty quantification of machine learning predictions.
method Combines Venn-Abers calibration and conformal prediction for binary and regression problems.
result Improves interval efficiency through model calibration and offers practical alternatives.
Study uses deep learning to predict asset prices, finds complex target processes lead to meaningless predictions.
problem Complexity of successful price prediction models hinders understanding.
method Deep learning models for high-frequency price prediction, focusing on volatility and directional prediction.
result Inadequately defined target price process renders predictions meaningless.
The paper emphasizes the importance of joint predictions over marginal predictions for decision-making.
problem The need for accurate joint predictions in decision-making problems.
method The paper analyzes combinatorial decision problems, sequential predictions, and multi-armed bandits, introducing an approximate Thompson sampling algorithm and new regret bounds.
result Accurate joint predictions are essential for good performance in decision-making problems.
Behavior modification improves prediction accuracy by nudging user behavior.
problem Improving prediction accuracy using behavior modification techniques.
method Combining prediction and behavior modification with reinforcement learning algorithms.
result Behavior modification can make predictions more certain but may not generalize.
New adaptive conformal predictive systems developed.
problem Severe restrictions on adapting predictive distributions to test objects.
method Calibrating existing predictive systems to ensure full adaptability and validity.
result Developed fully adaptive split-conformal and cross-conformal predictive systems.
Predictions can shape outcomes, study helps predict these effects.
problem Understanding how predictions influence real-world outcomes.
method Causal identifiability analysis of prediction-covariate-outcome relationships.
result Standard supervised learning can identify transferable relationships from predictions.
Proposes feature conformal prediction for broader application in semantic feature spaces.
problem Establishing valid prediction intervals in semantic feature spaces.
method Extends conformal prediction to semantic feature spaces using deep representation learning.
result Feature conformal prediction outperforms regular conformal prediction under mild assumptions.
AutoCP automates the construction of accurate prediction intervals.
problem Creating valid and accurate prediction intervals for machine learning models.
method AutoML framework that optimizes prediction interval length for better accuracy and less conservatism.
result AutoCP significantly outperforms benchmark algorithms in constructing accurate prediction intervals.
Proposes a method to apply conformal prediction to probabilistic time series forecasting models.
problem Obtaining accurate prediction regions for multi-step time series forecasting with probabilistic models.
method Conformalises conditional normalising flows to generate potentially disjoint prediction regions.
result Improves predictive efficiency in time series forecasting with multimodal distributions.
ICP improves prediction intervals for continuous outcomes at lower computational cost.
problem Systematic bias in point predictions that undermines their use in decision-making.
method Develops Isotonic Conformal Prediction (ICP) framework to decouple calibration from prediction-set construction.
result SICP and TICP procedures match SC-CP coverage at lower computational cost.
Optimizes predictions for specific tasks using parametrized decision analysis.
problem Optimizing predictions for specific decision tasks of interest.
method Designs a class of parametrized actions for Bayesian decision analysis.
result Derives efficient and interpretable solutions for various action parametrizations and loss functions.
New measures for prediction validity and consonant plausibility introduced.
problem Challenges in predicting future observations and quantifying prediction uncertainty.
method Introducing Type-2 validity and using consonant plausibility measures and conformal prediction.
result Achieving both Type-1 and Type-2 validity through consonant plausibility measures and conformal prediction.
RFpredInterval package builds prediction intervals for random forests and boosted forests.
problem Quantifying uncertainty in random forest and boosted forest point predictions.
method 16 methods to build prediction intervals with random forests and boosted forests.
result The proposed method outperforms existing methods in building prediction intervals.
FPPI selectively uses predictions to improve inference efficiency.
problem Improving statistical inference with limited labeled data and heterogeneous prediction quality.
method Filtered Prediction-Powered Inference (FPPI) framework.
result FPPI achieves strictly improved asymptotic efficiency compared to existing methods.
COP improves online conformal prediction by incorporating data patterns, leading to tighter prediction sets.
problem Overly conservative prediction sets in online conformal prediction methods when data distribution shifts.
method Conformal Optimistic Prediction (COP) incorporating estimated cumulative distribution function of non-conformity scores.
result COP produces tighter prediction sets with valid coverage guarantees, outperforming other methods.
Proposes a model to update industrial data predictions based on temporal changes.
problem Improving prediction accuracy in industrial data analytics by addressing changing conditions over time.
method Integrates similarity and loss functions to estimate and update prediction models adaptively.
result The data renewal model enhances prediction accuracy by identifying and updating model changes.
Unified framework for estimating random forest prediction errors.
problem Estimating prediction errors for random forests.
method Novel estimator of conditional prediction error distribution function.
result Proposed estimators enable competitive prediction intervals.
Predicts food ingredient amounts from images.
problem Predicting relative amounts of ingredients from food images.
method Proposes two deep learning models for sparse and dense predictions, with semi-automatic data pre-processing.
result Encouraging experimental results on a recipe dataset.
This paper studies trade-offs in private prediction methods.
problem Leakage of training data information in machine learning predictions.
method Private training and private prediction methods with trade-offs.
result Private training methods outperform private prediction methods in various settings.
Conformal prediction helps quantify uncertainty but its use by humans is unclear.
problem Uncertainty quantification in predictions for human decision making.
method Decision theoretic framework for evaluating predictive uncertainty.
result Conformal prediction sets and human decision making goals are in tension.
New tree splitting criteria improve probabilistic predictions.
problem Improving tree-based nonparametric predictive distributions.
method Using proper scoring rules for tree splitting criteria.
result Trees with new splitting criteria produce better predictive distributions.
Prediction is arguably one of the most basic functions of an intelligent system. In general, the problem of predicting events in the future or between two waypoints is exceedingly difficult. However, most phenomena naturally pass through relatively predictable bottlenecks---while we cannot predict the precise trajector…
New method improves predictive systems with better theoretical guarantees.
problem Constructing predictive systems with out-of-sample calibration guarantees.
method Residual Distribution Predictive Systems (RDPs) that nest conformal predictive systems and offer flexibility.
result Empirically, RDPs perform competitively with conformal predictive systems and can be implemented with various regression methods.
Paper introduces PCP for efficient, reliable predictive inference.
problem Developing reliable predictive inference methods for target variables.
method Probabilistic conformal prediction using conditional random samples.
result PCP provides sharper predictive sets compared to existing methods.
A framework for private prediction sets using conformal prediction and differential privacy.
problem Jointly addressing reliability and privacy in machine learning predictions.
method Split conformal prediction with privatized quantile subroutine.
result Private prediction sets can be generated from privately-trained models.
Variational Prediction simplifies Bayesian inference without test time costs.
problem Bayesian inference's computational costs and posterior predictive distribution marginalization.
method Variational Prediction learns a variational approximation to the posterior predictive distribution using a variational bound.
result Directly learns a variational approximation to the posterior predictive distribution without test time marginalization costs.
New clustering technique improves RNN event log predictions.
problem Leveraging event attributes for better RNN predictions.
method A novel clustering technique for event attributes.
result Improved prediction accuracy with reduced training time.
Paper uses GNN and conformal prediction for accurate edge weight prediction.
problem Predicting edge weights on graphs for various applications.
method Graph Neural Network (GNN) with conformal prediction and error reweighting.
result Our method provides better coverage and efficiency than baselines.
Conformal Prediction is a machine learning methodology that produces valid prediction regions under mild conditions. In this paper, we explore the application of making predictions over multiple data sources of different sizes without disclosing data between the sources. We propose that each data source applies a trans…
Paper derives bounds on prediction errors using information theory.
problem Understanding maximum prediction errors in sequential data.
method Information-theoretic approach focusing on conditional entropy.
result Fundamental bounds on prediction errors depend on conditional entropy.
The study examines how hyperparameters affect prediction discrepancies in machine learning models.
problem Prediction inconsistencies across different machine learning models trained on the same dataset.
method Investigation of six models (Elastic Net, Decision Tree, k-NN, SVM, RF, XGBoost) on 21 benchmark datasets, focusing on key hyperparameters.
result Hyperparameter tuning improves model performance but increases prediction discrepancies, especially in Extreme Gradient Boosting.
Long-term lane change prediction model predicts maneuvers with 75% accuracy.
problem Predicting long-term lane changes for safer autonomous driving.
method Introduced three models: logistic regression, MLP, and RNN. Used NGSIM dataset with new labeling scheme.
result Developed model predicts 75% of lane changes with an average advanced time of 8.05 seconds.
We show social events can be accurately predicted, but often undesirably.
problem The predictability of social events and its implications.
method Recent ideas from performative prediction and outcome indistinguishability.
result Social events can be efficiently predicted accurately, but often undesirably.
Generalizes conformal prediction to multiple learnable parameters for efficient prediction sets.
problem Learning valid and efficient prediction sets with low-capacity function classes.
method Constrained empirical risk minimization (ERM) with gradient-based optimization of differentiable surrogate losses and Lagrangians.
result Achieves approximate valid population coverage and near-optimal efficiency within class.
New method predicts rare failures in aerospace systems.
problem Rare failure prediction in aerospace applications.
method Event matching based on technical system peculiarities.
result Illustrated the method's applicability on aircraft operations.
Predicts EHR features that improve prediction, learning coherent topics.
problem Balancing prediction quality and coherence in EHR topic models.
method Prediction-focused topic model that uses supervisory signal to retain relevant features.
result Prediction-focused topic models learn more coherent topics while maintaining competitive predictions.
Survey of algorithms to correct past mistakes in prediction.
problem Improving prediction accuracy by correcting past errors.
method Defensive Forecasting as a sequential game theory approach to minimize prediction metrics.
result Simple, near-optimal algorithms for various prediction tasks.