New method prevents invalid inference after causal discovery.
problem Invalid inference after causal discovery.
method Developed tools for valid post-causal-discovery inference.
result Our method provides reliable coverage while achieving more accurate causal discovery.
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.
Complex networks are often either too large for full exploration, partially accessible, or partially observed. Downstream learning tasks on these incomplete networks can produce low quality results. In addition, reducing the incompleteness of the network can be costly and nontrivial. As a result, network discovery algo…
The paper integrates statistical significance and discriminative power in pattern discovery.
problem Discovering actionable patterns that meet rigorous statistical significance and discriminative power criteria.
method Integrates statistical significance and discriminative power criteria into state-of-the-art algorithms.
result Improves discriminative power and statistical significance of discovered patterns without quality deterioration.
Massively multitask neural architectures provide a learning framework for drug discovery that synthesizes information from many distinct biological sources. To train these architectures at scale, we gather large amounts of data from public sources to create a dataset of nearly 40 million measurements across more than 2…
We study how to leverage off-the-shelf visual and linguistic data to cope with out-of-vocabulary answers in visual question answering task. Existing large-scale visual datasets with annotations such as image class labels, bounding boxes and region descriptions are good sources for learning rich and diverse visual conce…
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.
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.
LORL learns object-centric representations from vision and language.
problem Learning disentangled, object-centric scene representations from vision and language.
method LORL integrates unsupervised object discovery and segmentation with language input to learn object-centric concepts.
result LORL improves unsupervised object discovery methods and aids downstream tasks.
Meta-learning improves GNN initializations for low-resource drug discovery.
problem Limited labeled data hinders deep learning in drug discovery.
method Model-Agnostic Meta-Learning (MAML) and its variants for graph neural networks initializations.
result Meta-initializations outperform multi-task pre-training baselines on 16 out of 20 tasks and all out-of-distribution tasks.
Python library for causal discovery from observational data.
problem Revealing causal relations from observational data.
method Comprehensive collection of causal discovery methods in Python.
result Ease of use for non-specialists and modular building blocks for developers.
GSR optimizes tasks in scientific workflows, improving performance across diverse applications.
problem Uncertainty in task selection and evaluation in scientific workflow optimization.
method Generate-Select-Refine (GSR) framework that alternates between task generation and optimization.
result GSR outperforms existing LLM-based optimizers in various scientific applications.
LDP speeds up causal discovery by partitioning, improving VAS recall and runtime.
problem Hard causal discovery in nonparametric settings with exponential complexity.
method Local Discovery by Partitioning (LDP) for causal inference around exposure-outcome pairs.
result LDP yields less biased and more precise estimates than baseline methods.
Bayesian network structure learning algorithms with limited data are being used in domains such as systems biology and neuroscience to gain insight into the underlying processes that produce observed data. Learning reliable networks from limited data is difficult, therefore transfer learning can improve the robustness …
Hierarchical reinforcement learning deals with the problem of breaking down large tasks into meaningful sub-tasks. Autonomous discovery of these sub-tasks has remained a challenging problem. We propose a novel method of learning sub-tasks by combining paradigms of routing in computer networks and graph based skill disc…
This paper reviews causal inference methods for time series data.
problem Estimating treatment effects and identifying causal relations from time series data.
method Comprehensive review of approaches for treatment effect estimation and causal discovery.
result Provides a list of evaluation metrics and datasets for time series causal inference.
New methods control false discoveries near the boundary in conformal novelty detection.
problem Over-optimistic assessments near the rejection threshold in conformal novelty detection.
method Support line (SL) correction and alternative procedures to control boundary false discovery rate (bFDR).
result New procedures control the boundary false discovery rate (bFDR) in the conformal setting.
MO2 learns useful behaviours from past experience for new tasks.
problem Discovering useful behaviours from past experience and transferring them to new tasks.
method Model-Based Offline Options (MO2) framework supporting sample-efficient bottleneck option discovery over continuous state-action spaces.
result MO2 outperforms recent option learning methods on complex long-horizon continuous control tasks.
Learning from demonstration has been widely studied in machine learning but becomes challenging when the demonstrated trajectories are unstructured and follow different objectives. This short-paper proposes PODNet, Plannable Option Discovery Network, addressing how to segment an unstructured set of demonstrated traject…
Autoregressive flow models can perform causal discovery and inference tasks.
problem Causal inference tasks such as causal discovery and interventional predictions.
method Using autoregressive flow models to estimate causal directions and make predictions.
result Autoregressive flows can accurately perform causal inference tasks without restrictive assumptions.
MetaPhysiCa tackles robust physics-informed machine learning for OOD tasks.
problem Designing robust PIML methods for OOD forecasting tasks in physics.
method Meta-learning procedure for causal structure discovery including invariant risk minimization.
result Significantly outperforms existing PIML and deep learning methods in OOD tasks.
Paper discovers governing equations from data using differential invariants.
problem Discovering partial differential equations from data is challenging.
method The paper proposes a pipeline based on differential invariants to reduce the search space and adhere to symmetry.
result DI-SINDy method outperforms other symmetry-informed methods in PDE discovery.
New AI approach improves quantum device calibration by leveraging prior scientific discoveries.
problem Lack of abundant data in scientific disciplines hinders model generalizability.
method Introduces a new machine learning approach that combines prior scientific knowledge with data.
result Accuracy in predicting quantum device energy spectrum surpasses current state-of-the-art by over 20%.
Extends linear structural causal models to include deterministic relations and latent confounders for causal discovery.
problem Causal discovery in linear SCMs with deterministic relations and latent confounders.
method Extended existing results to include deterministic relations and latent confounders, derived necessary and sufficient conditions for unique identifiability, proposed an algorithm for recovery.
result First work on identifiability results for causal discovery under latent confounding and deterministic relationships.
New algorithm improves materials discovery using max K-Armed Bandit.
problem Maximizing material breakthroughs in materials discovery.
method Proposed a search algorithm based on max K-Armed Bandit (MKB) for materials discovery.
result Stable performance in late search stages, outperforming other bandit algorithms.
KEEL improves causal discovery with fuzzy knowledge and complex data.
problem Challenges in causal discovery due to prior knowledge, domain inconsistencies, and small sample sizes.
method Weakly-supervised fuzzy knowledge and data co-driven causal discovery method (KEEL).
result KEEL outperforms state-of-the-art methods in accuracy, robustness, and computational efficiency.
Proposes supervised method for whole DAG causal structure learning.
problem Learning causal directions from data, especially for whole DAG structure.
method Supervised learning approach using permutation equivariant models.
result Promising results compared to previous approaches on synthetic and real data.
New method combines gradient optimization with constraint-based techniques for causal discovery.
problem Causal discovery from observational data, especially with small sample sizes.
method Differentiable d-separation scores using percolation theory and soft logic for gradient-based optimization of conditional independence constraints. result Empirical evaluations show robust performance in low-sample regimes, surpassing traditional methods.
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.
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.
The paper introduces negative controls to evaluate causal discovery algorithms, improving their reliability.
problem Lack of a general guideline for evaluating causal discovery algorithms.
method Derive exact distributional results under random guessing for evaluation metrics and propose a pipeline for using negative controls.
result Evaluation metrics can achieve very favorable values under random guessing, highlighting the need for negative control results.
Causal discovery witnessed significant progress over the past decades. In particular, many recent causal discovery methods make use of independent, non-Gaussian noise to achieve identifiability of the causal models. Existence of hidden direct common causes, or confounders, generally makes causal discovery more difficul…
CardiGraphormer uses SSL and GNNs to improve drug discovery.
problem Challenges in drug discovery due to combinatorial chemical space and limited approved drugs.
method Combines self-supervised learning, Graph Neural Networks, and Cardinality Preserving Attention.
result Enhanced predictive performance and interpretability in drug discovery.
FMCIT accelerates CI tests for causal discovery, maintaining power and efficiency.
problem High computational complexity in CI tests limits practical applicability of causal discovery methods.
method Flow Matching-based Conditional Independence Test (FMCIT) that leverages flow matching for fast CI tests.
result FMCIT effectively controls type-I error and maintains high testing power under the alternative hypothesis.
DisCoveR efficiently discovers declarative process models from event logs.
problem Mining declarative process models from event logs efficiently and accurately.
method DisCoveR precisely formalizes an algorithm, uses a bit vector implementation, and rigorously evaluates performance.
result DisCoveR outperforms other declarative miners in accuracy and runtime.
ChemCrow enhances LLMs for chemistry tasks, automating complex chemical processes.
problem Limited access to computational chemistry tools for large-language models.
method Integrating 18 expert-designed chemistry tools into an LLM (ChemCrow).
result ChemCrow autonomously plans and executes chemical syntheses and discoveries.
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.
CausalEvolve improves efficiency and discovery in open-ended scientific tasks.
problem Lack of targeted guidance and knowledge organization in evolve-based agents.
method Causal scratchpad that identifies and reasons about guiding factors for evolution.
result Effective improvement in evolutionary efficiency and better solutions.
Nonparametric IPSS selects features with false discovery control.
problem Feature selection in high-dimensional data with theoretical false discovery control.
method Integrated Path Stability Selection (IPSS) applied to nonparametric feature importance scores.
result IPSS accurately controls false discovery rate and detects more true positives than existing methods.
Previous work in network analysis has focused on modeling the mixed-memberships of node roles in the graph, but not the roles of edges. We introduce the edge role discovery problem and present a generalizable framework for learning and extracting edge roles from arbitrary graphs automatically. Furthermore, while existi…
In science and medicine, model interpretations may be reported as discoveries of natural phenomena or used to guide patient treatments. In such high-stakes tasks, false discoveries may lead investigators astray. These applications would therefore benefit from control over the finite-sample error rate of interpretations…
Causal discovery predicts unobserved joint statistics from observed data.
problem Inferring properties of unobserved joint distributions from observed data.
method Infer causal models from observed data to predict statistical properties of unobserved sets.
result Sparse causal graphs can be more useful than dense ones in predicting unobserved joint distributions.
LLM agents discover cryptocurrency factors under reproducible constraints.
problem Flexibility of LLM agents in empirical discovery leads to uncontrolled search.
method Sequential hypothesis search with fixed data splits and portfolio tests.
result Ridge-combined portfolio achieves 44.55% annualized return in out-of-sample period.
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.
A new method distills material models from noisy data without prior selection.
problem Uncertainty in material model discovery from noisy data.
method Augmenting data with Gaussian process, approximating parameter distribution with normalizing flow, distilling by matching stress-deformation functions, performing sensitivity analysis.
result Sparse and interpretable material models discovered from experimental data.
CausalRivers benchmarks causal discovery methods on real-world river discharge data.
problem Lack of in-the-wild evaluation of causal discovery methods on complex, real-world data.
method Introduces CausalRivers, a large-scale dataset of river discharge data for benchmarking.
result Demonstrates the utility of CausalRivers in evaluating causal discovery methods.
New assumptions help identify causal relationships in data.
problem Challenges in identifying causal relationships from observational data.
method Introduced typed directed acyclic graphs to constrain causal relationships.
result The proposed assumptions lead to significant gains in causal graph identification.
Improved time series causal discovery with bootstrap aggregation and confidence measures.
problem Uncertainty estimation in time series causal discovery.
method Bootstrap aggregation and confidence measures for time series causal discovery.
result Bagged-PCMCI+ improves precision and recall compared to PCMCI+.