QSAR models struggle to predict activity cliffs, but graph isomorphism features improve AC-sensitivity.
problem QSAR models struggle to predict activity cliffs (ACs).
method Nine distinct QSAR models combining molecular representation methods and regression techniques.
result Graph isomorphism features improve AC-sensitivity.
Study shows cliff-learning in transfer learning from foundation models.
problem Data-scaling of transfer learning from foundation models in low data regimes.
method Investigation of cliff-learning phenomenon through foundation-model analysis and toy models.
result Cliff-learning reflects compatibility between priors and tasks.
Study compares GNNs and classical molecular featurisations for molecular property and cliff prediction.
problem Comparing GNNs and classical featurisations for molecular property and cliff prediction.
method Systematic exploration and comparison of PDVs, ECFPs, and GNNs; introduction of substructure pooling.
result Sort & Slice outperforms hash-based folding in ECFP vectorization.
A new method for unsupervised disentanglement using axis-aligned cliffs.
problem Unsupervised disentanglement of latent factors under nonlinear maps.
method Encouraging axis-aligned discontinuities (cliffs) in the estimated density of factors.
result Cliff method outperforms baselines on disentanglement benchmarks.
We established existence of periodic Reeb orbits for a large class of tight contact structures on closed 3-manifolds, notably the Stein fillable structures, based on a fundamental theorem of Cliff Taubes on symplectic 4-manifolds.
Rank-based Bayesian Optimization improves molecule selection in chemical systems.
problem Optimizing chemical compounds using traditional regression models.
method Introducing Rank-based Bayesian Optimization (RBO) using ranking models.
result RBO outperforms regression-based BO, especially for rough landscapes and activity cliffs.
We show the existence of a modified Cliff(1,1) structure compatible with an Osserman 0-model of signature (2,2). We then apply this algebraic result to certain classes of pseudo-Riemannian manifolds of signature (2,2). We obtain a new characterization of the Weyl curvature tensor of an (anti-)self-dual manifold and we …
Framework quantifies financial NLP robustness under regime shifts.
problem Semantic and causal drift in financial news narratives.
method Four metrics: FCAS, PCS, TSV, NLICS.
result Transformer models are more affected by semantic drift.
This paper improves robot traders' market impact sensitivity.
problem Market impact in automated trading systems.
method Critiqued existing methods, introduced MLOFI, and demonstrated new algorithms.
result New imbalance-sensitive trader-agents exhibit market impact effects.
Framework mitigates overfitting in quantitative trading strategies.
problem Overfitting during strategy transition from backtest to live trading.
method Three-stage protocol: IS, WFA, OOS; majority pass, purge gaps, cliff veto, etc.
result Demonstrates how to detect overfitting through performance decay and drawdown behavior.
We present Tanaka's prolongation procedure for filtered structures on manifolds discovered in [Tanaka N., J. Math. Kyoto. Univ. 10 (1970), 1-82] in a spirit of Singer-Sternberg's description of the prolongation of usual G-structures [Singer I.M., Sternberg S., J. Analyse Math. 15 (1965), 1-114; Sternberg S., Prentice-H…
We propose a joint source and channel coding (JSCC) technique for wireless image transmission that does not rely on explicit codes for either compression or error correction; instead, it directly maps the image pixel values to the complex-valued channel input symbols. We parameterize the encoder and decoder functions b…
Learning to optimize - the idea that we can learn from data algorithms that optimize a numerical criterion - has recently been at the heart of a growing number of research efforts. One of the most challenging issues within this approach is to learn a policy that is able to optimize over classes of functions that are fa…
New method identifies critical states to improve RL agent explainability and speed.
problem Challenges in RL agent explainability and action selection timing.
method Identify critical states based on action-based variance in Q-function, prioritize exploitation on these states.
result Identified critical states accelerate RL in grid worlds and deep RL tasks.
Light pillars over rippled water appear parallel due to projection geometry.
problem Light pillars over rippled water appear parallel.
method Developing a geometric optics model
result The phenomenon is explained using the specular reflection rule, projection geometry, and physics of surface slopes.
New framework tackles deep financial reporting bottleneck by improving hallucination and coherence.
problem Statistical smoothing trap in LLMs limits deep financial reporting quality.
method DeepNews Framework integrates information foraging, schema-guided planning, and adversarial prompting.
result DeepNews system achieves 25% acceptance rate in blind test, significantly outperforming SOTA.
For more than a decade Vytelingum's Adaptive-Aggressive (AA) algorithm has been recognized as the best-performing automated auction-market trading-agent strategy currently known in the AI/Agents literature; in this paper, we demonstrate that it is in fact routinely outperformed by another algorithm when exhaustively te…
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.
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.
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.
Conformal predictive systems are a recent modification of conformal predictors that output, in regression problems, probability distributions for labels of test observations rather than set predictions. The extra information provided by conformal predictive systems may be useful, e.g., in decision making problems. Conf…
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.
Prediction problems often admit competing models that perform almost equally well. This effect challenges key assumptions in machine learning when competing models assign conflicting predictions. In this paper, we define predictive multiplicity as the ability of a prediction problem to admit competing models with confl…
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.
Acute kidney injury (AKI) commonly occurs in hospitalized patients and can lead to serious medical complications. In order to optimally predict AKI before it develops at any time during a hospital stay, we present a novel framework in which AKI is continually predicted automatically from EHR data over the entire hospit…
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.
Most existing examples of full conformal predictive systems, split-conformal predictive systems, and cross-conformal predictive systems impose severe restrictions on the adaptation of predictive distributions to the test object at hand. In this paper we develop split-conformal and cross-conformal predictive systems tha…
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.
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…
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.