Large GNNs trained with Graph Parallelism improve atomic simulation accuracy.
problem Training memory-intensive GNNs for high-order atomic interactions.
method Graph Parallelism to distribute graphs across GPUs.
result Graph-parallelized models achieve state-of-the-art results on catalyst datasets.
Catalyst.RL accelerates RL research with efficient training.
problem Efficient reinforcement learning training in complex environments.
method Open-source PyTorch framework with distributed training and RL algorithms.
result Catalyst.RL achieved 2nd place in a computationally expensive RL challenge.
We introduce a generic scheme for accelerating gradient-based optimization methods in the sense of Nesterov. The approach, called Catalyst, builds upon the inexact accelerated proximal point algorithm for minimizing a convex objective function, and consists of approximately solving a sequence of well-chosen auxiliary p…
Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a catalyst allowed. This is a crucial step in efficient biomass conversion. The tradit…
Polynomial chaos surrogates quantify epistemic uncertainty in AI-driven scientific models.
problem Uncertainty in reward estimates hinders interpretability in sequential generative models.
method Fit polynomial chaos expansions to trained models to propagate epistemic uncertainty and quantify sensitivity.
result Interpretable decomposition of reward components driving generative decisions.
New method uses machine learning to analyze catalyst reactions.
problem Understanding complex reaction mechanisms in catalytic materials.
method Combining transient kinetics and machine learning.
result Correct estimates of micro-kinetic coefficients and mechanism.
Despite the recent progress in deep reinforcement learning field (RL), and, arguably because of it, a large body of work remains to be done in reproducing and carefully comparing different RL algorithms. We present catalyst.RL, an open source framework for RL research with a focus on reproducibility and flexibility. Ma…
In conventional chemisorption model, the d-band center theory (augmented sometimes with the upper edge of d-band for imporved accuarcy) plays a central role in predicting adsorption energies and catalytic activity as a function of d-band center of the solid surfaces, but it requires density functional calculations that…
AutoML struggles with climate change data, but offers potential improvements.
problem Improving machine learning for climate change applications.
method Benchmarked AutoML libraries on climate modeling, wind power, and catalyst discovery.
result Current AutoML techniques fail to surpass human-designed models in climate change applications.
A new method for distributed optimization reduces communication rounds without minibatches.
problem Efficient training in distributed machine learning with different data distributions.
method A primal-dual method (GA-MSGD) applied to the Lagrangian of distributed optimization.
result Achieves linear convergence in communication rounds for strongly convex objectives.
Gryffin optimizes categorical variables in materials design, leveraging expert knowledge.
problem Optimizing categorical variables in complex design choices like molecule selection.
method Bayesian optimization with smooth approximations to categorical distributions, incorporating expert knowledge.
result Gryffin accelerates discovery of promising molecules and materials, highlighting relevant correlations.
In this paper, we introduce various mechanisms to obtain accelerated first-order stochastic optimization algorithms when the objective function is convex or strongly convex. Specifically, we extend the Catalyst approach originally designed for deterministic objectives to the stochastic setting. Given an optimization me…
We consider saddle point problems which objective functions are the average of n strongly convex-concave individual components. Recently, researchers exploit variance reduction methods to solve such problems and achieve linear-convergence guarantees. However, these methods have a slow convergence when the condition n…
The paper studies geometric properties of Φ(3)-harmonic maps and proves Liouville type results.
problem Exploring geometric properties of Φ(3)-harmonic maps. method Unified geometric analytic methods, first and second variation formulas, stress-energy tensor, conservation law, monotonicity formula, asymptotic assumption, extrinsic average variational method.
result Proves Liouville type results for Φ(3)-harmonic maps. Company mergers and acquisitions are often perceived to act as catalysts for corporate growth in free markets systems: it is conventional wisdom that those activities lead to better and more efficient markets. However, the broad adoption of this perception into corporate strategy is prone to result in a less diverse an…
Precision farming uses data analysis to optimize crop management.
problem Meeting increased food demand with sustainable practices.
method Statistical tools and machine learning for pattern recognition and prediction.
result Optimized farming processes in real-time reduce resource use.
It is common to encounter large-scale monotone inclusion problems where the objective has a finite sum structure. We develop a general framework for variance-reduced forward-backward splitting algorithms for this problem. This framework includes a number of existing deterministic and variance-reduced algorithms for fun…
We propose a generic framework based on a new stochastic variance-reduced gradient descent algorithm for accelerating nonconvex low-rank matrix recovery. Starting from an appropriate initial estimator, our proposed algorithm performs projected gradient descent based on a novel semi-stochastic gradient specifically desi…
Recently, locality sensitive hashing (LSH) was shown to be effective for MIPS and several algorithms including L2-ALSH, Sign-ALSH and Simple-LSH have been proposed. In this paper, we introduce the norm-range partition technique, which partitions the original dataset into sub-datasets containing items with similar 2-…
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.
We introduce a generic scheme to solve nonconvex optimization problems using gradient-based algorithms originally designed for minimizing convex functions. Even though these methods may originally require convexity to operate, the proposed approach allows one to use them on weakly convex objectives, which covers a larg…
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.
Study shows activist board representation improves Japanese companies' performance.
problem Lack of innovation and improvement in Japanese companies.
method Examined two Japanese companies with activist board representation, analyzing performance metrics.
result Companies with activist board representation experienced significant improvements in stock returns and operational metrics.
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.
We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts…
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.