Generative model predicts synthesizable molecules from reactants.
problem Generating molecules with desirable properties doesn't guarantee synthesis feasibility.
method Proposes a realistic synthesis process model with reactant selection and reaction prediction.
result Model generates diverse, valid, and unique synthesizable molecules.
G2Gs transforms target molecules into reactants without templates, improving accuracy.
problem Predicting retrosynthesis from target molecules efficiently and accurately.
method Transforming target molecular graphs into reactant graphs via variational graph translation.
result G2Gs achieves top-1 accuracy close to state-of-the-art template-based methods.
Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path prediction model (ELECTRO) to learn these sequences directly from raw reaction …
New model predicts chemical reactions without human input.
problem Automating retrosynthetic planning in chemistry.
method Combined Molecular Transformer and hyper-graph exploration.
result Improved accuracy in predicting reactants, reagents, solvents, and catalysts.
A new framework uses stochastic optimal control to estimate rare events more accurately.
problem Estimating rare events like chemical reactions in biomolecules is computationally challenging.
method The approach casts committor estimation as a stochastic optimal control problem, developing direct and off-policy Value Matching losses.
result The framework yields more accurate committor estimates, reaction rates, and equilibrium constants.
Bayesian algorithm discovers synthetic routes from target molecules.
problem Identifying synthetic routes from desired products.
method Bayesian inference and combinatorial optimization.
result Algorithm rediscovered 80.3% and 50.0% of known synthetic routes.
Model predicts diverse chemical reactions for target compounds.
problem Making generalizable and diverse retrosynthetic reaction predictions.
method Transformer architecture with novel pre-training methods and a latent variable model.
result Improves performance on USPTO-50k dataset, generating more diverse predictions.
New model predicts chemical reactions with conditional graph logic networks.
problem Predicting chemical reactions for synthesizing molecules.
method Conditional Graph Logic Network (CGLN) based on graph neural networks.
result Significant improvement of 8.1% over state-of-the-art methods.
Yard-Sale (YS) is a stochastic multiplicative wealth-exchange model with two phases: a stable one where wealth is shared, and an unstable one where wealth condenses onto one agent. YS is here studied numerically on 1d rings, 2d square lattices, and random graphs with variable average coordination, comparing its propert…
BERT learns molecular substructures for chemistry problems.
problem Predicting chemical properties and synthesizing molecules.
method Transformer-based BERT model on molecule string representations, attention visualization.
result BERT learns to represent functional groups and atoms for various chemical properties.
This paper examines data transfer methods to improve off-the-shelf Transformer models for retrosynthesis.
problem Improving prediction models for retrosynthesis using small datasets.
method Systematic examination of data transfer approaches on end-to-end generative models.
result Pre-training plus fine-tuning boosts the accuracy of a Transformer baseline, achieving state-of-the-art results.
CSLVAE generates large chemical libraries efficiently.
problem Navigating ultra-large combinatorial synthesis libraries.
method Hierarchically-organized database with molecular encoder and decoder.
result Generates valid molecular graphs without autoregression.
Analysis of reactive-diffusion simulations requires a large number of independent model runs. For each high-fidelity simulation, inputs are varied and the predicted mixing behavior is represented by changes in species concentration. It is then required to discern how the model inputs impact the mixing process. This tas…
Novel deep learning method predicts reaction coordinates and future MD trajectories.
problem Identifying optimal reaction coordinates for chemical reactions.
method Regularized Sparse Autoencoder (RSE) for discovering reaction coordinates and predicting MD trajectory evolution.
result RSE helps in choosing a small but important set of reaction coordinates.
Machine learning models accurately predict the state and dynamics of reactive mixing.
problem Accurate prediction of reactive mixing for Earth and environmental science applications.
method Built a high-fidelity numerical model to simulate reactive mixing scenarios. Used 20 different machine learning emulators to classify mixing state and predict three QoIs.
result Ensemble methods and MLP models accurately predict the state of reactive mixing and QoIs, significantly faster than high-fidelity simulations.
New method estimates selection event for black-box models.
problem Infeasibility of conditional selective inference due to unavailable selection event.
method Bootstrapping to estimate selection event and conditional distribution.
result Feasibility of conditional selective inference for models without exact selection event.
Cluster stability selection improves feature selection in correlated data.
problem Feature selection stability in correlated data.
method Cluster stability selection exploiting known cluster structure.
result Better predictive performance than lasso alone and stability selection.
New method corrects selection bias in post-selective inference for Group LASSO.
problem Inference after Group LASSO selection is unreliable.
method Develops a consistent, post-selective Bayesian method to adjust for selection bias.
result Corrects bias in recovering effects of selected variables.
Proposes PEMI for online selective conformal prediction with asymmetric rules.
problem Challenges of handling asymmetric selection mechanisms in online selective conformal prediction.
method PEMI: permutation-based framework for selective conformal prediction with arbitrary asymmetric selection rules.
result Achieves exact selection-conditional coverage for any asymmetric selection mechanism and any prediction model.
The paper addresses errors in online selective conformal prediction and proposes new strategies to ensure valid inference.
problem Online selective conformal prediction's exchangeability issues and false coverage rate control problems.
method Evaluation and correction of existing calibration selection strategies, proposing new ones that preserve exchangeability.
result Novel calibration selection strategies ensure both selection-conditional coverage and FCR control.
This work develops scalable model selection methods with fast update and selection.
problem Efficient model selection for large pools of candidate models.
method Isolated model embedding, which supports asymptotically fast update and selection.
result Standardized Embedder achieves competitive model selection performances.
Online method selects candidates from data streams, ensuring irreversible decisions.
problem Conformal selection's incompatibility with irreversible decisions in online scenarios.
method Online Conformal Selection with Accept-to-Reject Changes (OCS-ARC) incorporating online Benjamini-Hochberg procedure.
result OCS-ARC controls FDR at or below nominal level, improving selection power.
Paper improves k-NN predictive performance with efficient variable selection.
problem Improving predictive performance of k-NN models. method Efficient forward selection of predictor variables.
result Novel approach approaches outperformance of stepwise selection models.
Optimizes biomarker selection for cost-effective treatment rules.
problem Incorporating multiple biomarkers in treatment selection rules can be costly and reduce model performance.
method Developed procedures for estimating linear and nonlinear combinations of biomarkers using 0-norm penalized weighted classification.
result Demonstrated the importance of feature selection and marker cost in treatment selection rules.
Value selection reduces model size while maintaining accuracy.
problem Space efficiency in model size reduction.
method Two probabilistic methods based on information theory's metric: PVS and P + VS.
result Value selection achieves balance between accuracy and model size reduction.
Proposes HSIC-Lasso for selective inference in non-linear data.
problem Detecting influential features in non-linear and high-dimensional data.
method Model-free HSIC-Lasso based on truncated Gaussians and polyhedral lemma.
result Tight control of type-I error even for small sample sizes.
Paper proposes a statistical test for feature selection pipelines using selective inference.
problem Assessing the significance of feature selection pipelines in data analysis.
method Selective inference technique applied to feature selection pipelines composed of various algorithms.
result The proposed statistical test controls false positive feature selection probabilities.
New Bitcoin coin selection method improves cost savings.
problem Improving cost savings in Bitcoin coin selection.
method Coin selection with leverage, allowing user-tunable parameters.
result Natural replacement for standard knapsack method.
More powerful feature selection tests using selective inference.
problem Selection bias in feature selection leading to specious analysis.
method Conditioning on minimal selection event using Maximum Mean Discrepancy and Hilbert Schmidt Independence Criterion with multiscale bootstrap.
result Proposed test is more powerful in most scenarios.
New method improves feature selection by integrating stability paths.
problem Improving feature selection with tighter false positive control.
method Integrating stability paths to strengthen theoretical bounds on E(FP).
result Significantly more true positives with same E(FP) control.
UniFeat is an open-source Java tool for feature selection.
problem Efficient feature selection in various research areas.
method Provides a set of advanced feature selection methods.
result Facilitates rapid development of new feature selection algorithms.
We develop a general approach to valid inference after model selection. At the core of our framework is a result that characterizes the distribution of a post-selection estimator conditioned on the selection event. We specialize the approach to model selection by the lasso to form valid confidence intervals for the sel…
Proposes a new method using Copula Entropy for variable selection.
problem Variable selection in machine learning and statistics.
method Copula Entropy (CE) based ranks for variable selection, model-free and tuning-free.
result CE based method selects variables more effectively and derives better interpretable results.
Efficiently selects data points for deep learning using smaller proxy models.
problem Expensive data selection methods in deep learning.
method Uses a small proxy model to perform data selection.
result Improves data selection runtime by an order of magnitude without significant accuracy loss.
Flexible selective inference using flow-based transport maps.
problem Selective inference with complex selection events.
method Flow-based generative modeling for conditional distribution approximation.
result Valid p-values and confidence sets for adaptively selected hypotheses and parameters.
Recently, many regularized procedures have been proposed for variable selection in linear regression, but their performance depends on the tuning parameter selection. Here a criterion for the tuning parameter selection is proposed, which combines the strength of both stability selection and cross-validation and therefo…
Develops a more powerful selective inference method for stepwise feature selection.
problem Loss of power in existing conditional SI methods due to over-conditioning.
method Uses homotopy continuation approach to overcome over-conditioning.
result Shows improved power and efficiency in selective inference for feature selection.
Online selection of dynamic features has attracted intensive interest in recent years. However, existing online feature selection methods evaluate features individually and ignore the underlying structure of feature stream. For instance, in image analysis, features are generated in groups which represent color, texture…
Paper tackles selective regression using uncertainty estimation.
problem Selective regression for machine learning models to avoid predictions when uncertain.
method Model-agnostic non-parametric uncertainty estimation.
result Superior performance compared to state-of-the-art selective regressors.
A new method selects clean samples to train DNNs with noisy labels.
problem Training deep neural networks with noisy labeled data.
method Adaptive k-set selection to choose clean samples at each epoch.
result The method guarantees performance with a theoretical bound on regret.
IWeS selects examples by entropy-based importance sampling for subset selection.
problem Efficiently selecting examples for model training in batch settings.
method IWeS uses importance sampling based on model entropy to select examples.
result IWeS outperforms other subset selection algorithms on seven datasets.
ACS is an interactive framework for model-free selection with guaranteed error control.
problem Model-free selection with rigorous error control.
method Adaptive conformal selection with human-in-the-loop data exploration and new information incorporation.
result ACS provides concrete selection algorithms for various goals, including model update/selection, diversified selection, and incorporating new data.
NGP selects N features from P using neural networks in a greedy, iterative process.
problem Feature selection for non-linear prediction problems.
method Neural Greedy Pursuit (NGP) algorithm, selecting features sequentially in an iterative loss minimization procedure.
result NGP provides better performance than DeepLIFT and Drop-one-out loss methods.
Selective inference for group lasso estimators across various distributions and covariates.
problem Developing selective inference methods for group lasso estimators.
method Randomized group-regularized optimization problem with post-selection likelihood.
result Selective point estimator and Wald-type confidence regions for regression parameters.
Develops SCMs for latent selection to simplify causal analysis.
problem Latent selection complicates causal analysis.
method Introduces a conditioning operation for SCMs to encode latent selection.
result Conditioning operation preserves simplicity, acyclicity, and linearity of SCMs.
New method stabilizes model selection with theoretical guarantees.
problem Stability of model selection methods in the face of noisy or incomplete data.
method Combines bagging with an 'inflated' argmax operation to select a stable set of models.
result Stable model selection with high probability of overlap after removing any data point.
Suppose some classifiers are selected from a set of hypothesis classifiers to form an equally-weighted ensemble that selects a member classifier at random for each input example. Then the ensemble has an error bound consisting of the average error bound for the member classifiers, a term for selectivity that varies fro…
This paper analyzes and improves convergence in federated learning with biased client selection.
problem Analyzing convergence in federated learning with biased client selection.
method First convergence analysis of federated optimization for biased client selection strategies, proposing Power-of-Choice framework.
result Power-of-Choice strategies converge up to 3 times faster and give 10% higher test accuracy than random selection.