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.
Deep neural network identifies potential SARS-CoV-2 inhibitors.
problem Finding novel therapies for SARS-CoV-2.
method Used ChemAI, a deep neural network trained on 220M data points, to screen and rank one billion molecules from the ZINC database.
result Identified 30,000 top-ranked compounds for further bioassays.
New method uses Riemannian geometry to quantify molecular shapes.
problem Quantifying molecular similarity for drug discovery.
method Riemannian geometry and Kähler quantization (KQMolSA).
result KQMolSA method compares well to existing shape similarity methods.
New method uses Riemannian geometry to describe molecular shapes.
problem Predicting drug-like molecules using shape similarity.
method Riemannian geometry applied to molecular surfaces.
result RGMolSA method captures molecular shape effectively.
Machine learning and deep learning have gained popularity and achieved immense success in Drug discovery in recent decades. Historically, machine learning and deep learning models were trained on either structural data or chemical properties by separated model. In this study, we proposed an architecture training simult…
Framework designs antiviral drugs using deep learning and RL.
problem Designing effective antiviral drugs for SARS-CoV-2.
method Deep learning framework with conditional molecular generator and RL.
result Framework generates more antiviral ligands than a VAE baseline.
We used machine learning methods to predict NaV1.7 inhibitors and found the model RF-CDK that performed best on the imbalanced dataset. Using the RF-CDK model for screening drugs, we got effective compounds K1. We use the cell patch clamp method to verify K1. However, because the model evaluation method in this article…
Due to its high computational speed and accuracy compared to ab-initio quantum chemistry and forcefield modeling, the prediction of molecular properties using machine learning has received great attention in the fields of materials design and drug discovery. A main ingredient required for machine learning is a training…
Framework assesses treatment effects by risk groups in observational studies.
problem Evaluating treatment effects in observational studies with risk stratification.
method Five-step framework for risk-based assessment of treatment effect heterogeneity.
result Low-risk patients received negligible absolute benefits, while high-risk patients had pronounced effects.
Transcriptomics response of SK-N-AS cells to methamidophos (an acetylcholine esterase inhibitor) exposure was measured at 10 time points between 0.5 and 48 h. The data was analyzed using a combination of traditional statistical methods and novel machine learning algorithms for detecting anomalous behavior and infer cau…
Deep generative models are attracting great attention as a new promising approach for molecular design. All models reported so far are based on either variational autoencoder (VAE) or generative adversarial network (GAN). Here we propose a new type model based on an adversarially regularized autoencoder (ARAE). It basi…
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.
New framework uses background knowledge to speed up causal discovery.
problem Scalable causal discovery for large datasets.
method Utilizes background knowledge during causal discovery process.
result Background knowledge reduces computational requirements and improves structure quality.
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.
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.
Proposes LLM-DCD for improved causal discovery from data.
problem Challenges in discovering causal relationships from observational data.
method Uses LLM to initialize DCD optimization, incorporating priors.
result Higher accuracy on benchmark datasets compared to state-of-the-art.
Probabilistic grammars improve equation discovery from data.
problem Discovering scientific laws from data using equations.
method Proposed probabilistic context-free grammars to encode soft constraints and a Monte-Carlo algorithm.
result Probabilistic grammars lead to more efficient equation discovery.
Causal discovery improves fMRI analysis, but faces challenges.
problem Challenges in applying causal discovery to fMRI data.
method Identifying and addressing nine challenges in fMRI causal discovery.
result Current methods for fMRI causal discovery need improvement.
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.
L2D-CD learns to defer expert recommendations in causal discovery.
problem Combining expert knowledge with data-driven results in causal discovery when expert recommendations may contradict data.
method Adapting learning-to-defer algorithms for pairwise causal discovery, L2D-CD learns a deferral function to select between expert recommendations and data-driven methods.
result L2D-CD outperforms both causal discovery methods and the expert used in isolation, identifying domains where the expert's performance is strong or weak.
Review of automation's role in chemical discovery, emphasizing future challenges.
problem Improving automation's contribution to chemical discovery.
method Analysis of exemplary studies and open research directions.
result Future autonomous systems need improvement in data handling, model building, and experiment automation.
New method controls false discoveries in financial asset pricing.
problem Controlling false discoveries in time series with unknown correlations.
method Double bootstrapping method to control false discovery rate.
result Superior statistical power and controlled false discovery rate.
Interpretable ML helps discover insights from big data.
problem Validating data-driven discoveries from complex datasets.
method Statistical and machine learning techniques for interpretable models.
result Challenges in validating data-driven discoveries remain.
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…
Review of automation's role in chemical discoveries.
problem Improving autonomous discovery in chemistry.
method Classification of discovery types, assessment of autonomy, case studies.
result Rapid advancements in automation and machine learning are transforming experimentation and modeling.
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.
Cluster-DAGs improve causal discovery with prior knowledge.
problem Finding cause-effect relationships from high-dimensional data.
method Cluster-DAGs as prior knowledge framework, modified constraint-based algorithms Cluster-PC and Cluster-FCI.
result Cluster-PC and Cluster-FCI outperform baselines without prior knowledge.
The paper examines how timing of observations affects causal discovery methods.
problem The sensitivity of causal discovery methods to mismatched observation timing.
method Empirical and theoretical analysis of classical and recent causal discovery methods.
result Causal discovery methods are sensitive to sampling rate and window length.
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.
This work integrates domain knowledge into A*-based causal discovery methods.
problem Efficiently incorporating domain knowledge into A*-based causal discovery methods.
method Integrates various types of domain knowledge into A*-based causal discovery methods, reducing the graph search space and improving computational gains.
result Small amounts of domain knowledge can dramatically speed up A*-based causal discovery and improve its performance and practicality.
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.
Paper presents a new dataset for testing causal discovery methods in industrial systems.
problem Lack of real-world datasets for evaluating causal discovery methods on time series data.
method Develops a dataset from an industrial system and its known causal graph.
result Provides a benchmark for evaluating causal discovery methods in complex systems.
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.
The paper establishes bounds for score-matching in causal discovery and generative modeling.
problem Estimating causal relationships from data.
method Training a deep neural network to estimate the score function and applying it to causal discovery.
result Bounds on the error rate of causal discovery methods using score-matching.
The aim of process discovery, originating from the area of process mining, is to discover a process model based on business process execution data. A majority of process discovery techniques relies on an event log as an input. An event log is a static source of historical data capturing the execution of a business proc…
Visualizes deep generative models for drug design.
problem Limited visualization tools for deep generative models in drug discovery.
method Proposes a visualization framework for deep graph generative models.
result Interactive visualization and molecular optimization tools.
Paper discovers structural dynamics equations from only acceleration data.
problem Discovering equations from only acceleration measurements in structural dynamics.
method Library-based approach with Approximate Bayesian Computation (ABC) prioritizing parsimonious models.
result Efficacy demonstrated in four structural dynamics examples, including linear and nonlinear systems.
Process discovery has seen a rise in popularity in the last decade for both researchers and businesses. Recent developments mainly focused on the power and the functionalities of the discovery algorithm. While continuous improvement of these functional aspects is very important, non-functional aspects such as visualiza…
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.
Improved CI test for heteroskedastic data enhances causal discovery.
problem CI testing assumptions fail in heteroskedastic data.
method Adapted partial correlation CI test for heteroskedastic noise.
result The adapted test outperforms standard CI test in heteroskedastic cases.
The discovery of time series motifs has emerged as one of the most useful primitives in time series data mining. Researchers have shown its utility for exploratory data mining, summarization, visualization, segmentation, classification, clustering, and rule discovery. Although there has been more than a decade of exten…
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.
Efficient exploration for automatic subgoal discovery is a challenging problem in Hierarchical Reinforcement Learning (HRL). In this paper, we show that intrinsic motivation learning increases the efficiency of exploration, leading to successful subgoal discovery. We introduce a model-free subgoal discovery method base…
Quantum machine learning boosts drug discovery efficiency.
problem Enhancing drug discovery through quantum computing.
method Quantum neural networks on gate-based quantum computers.
result Significant advancements in molecular property prediction and generation.
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.
New method recovers PDEs from noisy data, even when conditions are violated.
problem Discovering PDEs from noisy, limited data.
method Randomized adaptive Lasso integrated into DeepMod.
result Recovery of PDEs with higher noise-to-sample ratios and single hyperparameters.
Automates discovery of interpretable Lagrangians from data.
problem Lack of interpretable Lagrangian discovery methods.
method Data-driven machine learning algorithm to derive interpretable Lagrangians.
result Automated discovery of interpretable Lagrangians and conservation laws.
ASD algorithm maximizes model estimates by adaptively labeling points.
problem Maximizing model estimates through adaptive labeling of points in a sequential decision-making problem.
method Formulated a general information-directed sampling (IDS) algorithm with theoretical guarantees for linear, graph, and low-rank models.
result IDS algorithm outperforms in both simulation and real-data experiments for discovering chemical reaction conditions.