DiffATD efficiently discovers targets in partially observable environments using diffusion dynamics.
problem Efficiently discovering targets in partially observable environments with limited sampling.
method DiffATD uses diffusion dynamics to maintain a belief distribution over unobserved states, balancing exploration and exploitation.
result DiffATD outperforms baselines and supervised methods in diverse domains.
Boosting trees predict Twitch subscriptions from user activity.
problem Predicting Twitch user subscriptions from activity data.
method Used boosting trees and target-encodings for high cardinality categoricals.
result User activity can be better predicted than content alone.
Deep generative model discovers inhibitors for unknown targets.
problem Discovering novel inhibitor molecules for unknown drug targets.
method Deep generative framework trained on protein sequences, small molecules, and interactions.
result Micromolar-level inhibition observed for two out of four synthesized candidates, including activity against SARS-CoV-2 variants.
New method identifies causal structures with fewer interventions.
problem Discovering causal structures from data.
method Active Intervention Targeting (AIT) method for learning causal DAGs.
result Significantly reduces the number of required interventions.
Expands experimental design for causal discovery from limited data.
problem Challenges in causal discovery from observational and interventional data.
method Bayesian optimal experimental design incorporating recent advances in causal discovery.
result Active causal discovery of large, nonlinear SCMs with both intervention target and value selection.
GeneDisco benchmarks experimental design for drug discovery.
problem Vast experimental design space in drug discovery.
method Machine learning for optimal experimental design.
result Standardised benchmark suite for active learning.
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures, similar to statistical language models in natural language process…
Active search is a learning paradigm for actively identifying as many members of a given class as possible. A critical target scenario is high-throughput screening for scientific discovery, such as drug or materials discovery. In this paper, we approach this problem in Bayesian decision framework. We first derive the B…
Proposes a self-attention-based method for drug-target interaction prediction.
problem Interpreting machine learning models for drug-target interactions.
method Self-attention-based multi-view representation learning approach.
result Competitive prediction performance with biologically interpretable results.
Deep convolutional neural networks comprise a subclass of deep neural networks (DNN) with a constrained architecture that leverages the spatial and temporal structure of the domain they model. Convolutional networks achieve the best predictive performance in areas such as speech and image recognition by hierarchically …
ABCI infers causal models and queries simultaneously using Bayesian active learning.
problem Inference of causal models and effects in a two-stage process is inefficient and unnatural.
method Active Bayesian Causal Inference (ABCI) using Gaussian processes for sequentially designing experiments.
result ABCI is more data-efficient and accurate in learning causal queries from fewer samples.
We introduce interactive structure discovery, a generic framework that encompasses many interactive learning settings, including active learning, top-k item identification, interactive drug discovery, and others. We adapt a recently developed active learning algorithm of Tosh and Dasgupta (2017) for interactive structu…
We study the problem of causal discovery through targeted interventions. Starting from few observational measurements, we follow a Bayesian active learning approach to perform those experiments which, in expectation with respect to the current model, are maximally informative about the underlying causal structure. Unli…
GIT uses gradient estimators to target interventions for causal discovery.
problem Challenges in inferring causal structure from observational data.
method GIT uses gradient estimators to target interventions for causal discovery.
result GIT performs on par with competitive baselines, surpassing them in low-data regimes.
Enhances drug discovery models by understanding human language.
problem Low predictive quality of activity prediction models in drug discovery.
method Proposes a novel architecture with separate chemical and natural language input modules and a contrastive pre-training objective.
result Improves predictive performance on few-shot and zero-shot learning benchmarks.
SNAP efficiently identifies causal effects without needing full graph learning.
problem Efficiently estimating causal effects on a subset of variables.
method Sequential Non-Ancestor Pruning (SNAP) framework.
result SNAP reduces independence tests and computation time without sacrificing causal effect estimations.
Bayesian method optimizes interventions for causal discovery.
problem Active interventions are needed for causal discovery when observational data is insufficient.
method Bayesian optimization-based approach using observational data and pre-experimental evaluation of interventions.
result Demonstrated effectiveness through various experiments.
Statistical detection of a rare class of objects in a two-class classification problem can pose several challenges. Because the class of interest is rare in the training data, there is relatively little information in the known class response labels for model building. At the same time the available explanatory variabl…
Robot science discovers new materials faster.
problem Discovering advanced materials in complex synthesis landscapes.
method Closed-loop, active learning-driven autonomous system.
result Discovery of a novel epitaxial nanocomposite phase-change memory material.
BLADE uses Bayesian methods to discover complex systems from scarce data.
problem Efficiently discovering governing equations of complex dynamical systems from limited data.
method Combines replica-exchange stochastic gradient Langevin Monte Carlo with active learning.
result Reduces measurement requirements by 60% for Lotka-Volterra and 40% for Burgers' equation.
Supervised learning models, also known as quantitative structure-activity regression (QSAR) models, are increasingly used in assisting the process of preclinical, small molecule drug discovery. The models are trained on data consisting of a finite dimensional representation of molecular structures and their correspondi…
In many real-world AD applications including computer security and fraud prevention, the anomaly detector must be configurable by the human analyst to minimize the effort on false positives. One important way to configure the detector is by providing true labels (nominal or anomaly) for a few instances. Recent work on …
Enhances activity recognition in wearable computing with context awareness and uncertainty quantification.
problem Context-dependent activity recognition and unknown contexts in wearable computing.
method Developed the α-{eta} network coupled with uncertainty quantification (UQ) based on maximum entropy.
result Improved accuracy and F-score by 10% through high-level context identification.
Discovering novel materials can be greatly accelerated by iterative machine learning-informed proposal of candidates---active learning. However, standard \emph{global-scope error} metrics for model quality are not predictive of discovery performance, and can be misleading. We introduce the notion of \emph{Pareto shell-…
Robust subgroup discovery finds non-redundant, statistically significant subgroups.
problem Finding interpretable, robust subgroups from data.
method Formulated subgroup lists for univariate and multivariate targets, used MDL principle and greedy heuristic SSD++.
result SSD++ outperforms previous methods in quality and size of subgroup lists.
Gemini uses inexpensive measurements to correct biases in expensive property evaluations.
problem Accurate estimation of materials properties using expensive measurements is hindered in scientific discovery campaigns.
method Gemini is a data-driven model that corrects systematic biases between property evaluation methods using inexpensive measurements.
result Gemini reduces the number of expensive evaluations needed for Bayesian optimization in materials discovery.
Study improves neural network calibration for drug discovery.
problem Improper calibration of neural network predictions in drug discovery.
method Compared different metrics for model hyperparameter tuning and proposed Bayesian Linear Probing (BLP) method.
result Bayesian Linear Probing (BLP) improves model calibration and accuracy.
Bayesian method for causal discovery from unknown general interventions.
problem Learning causal DAGs from unknown interventions that modify parent sets.
method Bayesian approach with MCMC for approximating posterior DAGs and intervention targets.
result Bayesian method can identify DAGs and intervention targets up to equivalence classes.
New algorithm for adaptive experimental design in scientific settings.
problem Identifying true positives while controlling false discoveries in adaptive experimental design.
method Provably sample efficient adaptive algorithm for FDR control.
result First provably sample efficient adaptive algorithm for adaptive experimental design.
LOAD discovers optimal adjustments locally for scalable causal inference.
problem Scalable causal inference for unknown causal graphs.
method Local Optimal Adjustments Discovery (LOAD) method.
result LOAD combines local and global approaches for efficient and accurate causal effect estimation.
A new method uses LLMs to discover causal pathways that affect fairness in machine learning.
problem Discovering fairness-relevant causal pathways in the presence of noise and confounding.
method Hybrid LLM-guided causal discovery framework combining active learning and dynamic scoring.
result LLM-guided methods, including the proposed active, dynamically scored variant, outperform baselines in recovering fairness-relevant structure under noisy conditions.
Estimates target GGM using auxiliary studies with false discovery rate control.
problem Estimating high-dimensional GGMs from related studies.
method Transfer learning with Trans-CLIME and debiased Trans-CLIME estimators.
result Debiased Trans-CLIME estimator provides element-wise asymptotic normality and false discovery rate control.
Proposes a new method for finding non-redundant, standout subgroups in numeric datasets.
problem Mining large numbers of redundant subgroups in numeric datasets.
method Dispersion-aware problem formulation based on MDL principle for subgroup set discovery.
result Empirically demonstrates SSD++ returns outstanding subgroup lists.
ALINE optimizes Bayesian inference and data acquisition by strategically querying informative data.
problem Strategic acquisition of informative data for Bayesian inference in challenging tasks.
method Unified framework combining amortized Bayesian inference and active data acquisition using a transformer architecture trained via reinforcement learning.
result ALINE delivers both instant and accurate inference along with efficient selection of informative points.
A model learns causal representations from high-dimensional data.
problem Challenges in learning causal representations from high-dimensional data.
method Formulated a latent variable decoder model, Decoder BCD, for Bayesian causal discovery.
result Shows that using known intervention targets as labels helps in unsupervised Bayesian inference over structure and parameters.
Scientific discovery is limited by hypothesis redundancy, and hybrid methods can exploit non-local exploration.
problem Limitation of scientific discovery due to hypothesis redundancy.
method Hybrid discovery systems combining structured local search with LLM-generated non-local proposals.
result Hybrid methods can exploit non-local exploration when three geometric conditions co-occur.
New method detects causal relationships from noisy measurements.
problem Discover causal relationships from noisy, imperfect measurements.
method Transformed Independent Noise (TIN) condition and ordered group decomposition.
result Identifies causal graph structure without over-complete ICA.
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.
New methods for Markov Blanket discovery using MML outperform existing approaches.
problem Causal discovery from large datasets.
method Developed three new methods of Markov Blanket discovery using Minimum Message Length.
result Our best MML method is consistently competitive and has advantageous features.
New measures detect HFT activity, revealing its impact on stock prices.
problem Lack of public data on HFT activity.
method Developed machine learning models to predict HFT activity using proprietary and public data.
result Measures outperform conventional proxies and reveal HFT's impact on price discovery.
BaCaDI discovers causal structures from unknown interventions.
problem Inferring causal structures from unknown interventions with limited data.
method Bayesian framework with gradient-based variational inference.
result BaCaDI outperforms related methods in identifying causal structures and intervention targets.
New method finds subsets of vertices to minimize interventions in causal discovery.
problem Learning only part of the causal graph from interventional data.
method Introducing Meek separators and an algorithm to find them efficiently.
result First known average-case provable guarantees for subset search and causal matching.
New method infers causal factors from large-scale data without full graph reconstruction.
problem Inferring causal variables from large-scale systems without full causal graph reconstruction.
method Supervised learning on simulated data using a neural network and subsampled-ensemble inference.
result Efficiently identifies causal relationships in large-scale gene regulatory networks.
This paper uses LLMs for causal discovery with active learning and dynamic scoring to improve efficiency and fairness.
problem High computational demands and complexities of large-scale data in causal discovery.
method Metadata-based approach, BFS strategy, Active Learning, Dynamic Scoring Mechanism, LLM confidence scores.
result Significantly reduced number of queries and improved efficiency in causal graph construction.
Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery. In recent years, Deep Learning approaches have been applied to problems in the domain such as Drug-Target Interaction Prediction and have shown improvements over traditional screening methods. An existing challenge is how t…
Differentiable causal discovery methods perform robustly under model violations.
problem Causal discovery algorithms struggle with real-world data due to unverifiable causal assumptions.
method Benchmarked differentiable causal discovery methods under eight model assumption violations.
result Differentiable causal discovery methods exhibit robust performance under Structural Hamming Distance and Structural Intervention Distance metrics.
The causal discovery of Bayesian networks is an active and important research area, and it is based upon searching the space of causal models for those which can best explain a pattern of probabilistic dependencies shown in the data. However, some of those dependencies are generated by causal structures involving varia…
Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace costly and mission-critical experiments by models, a high mean accuracy is not eno…