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Simulations with an explicit description of intermolecular forces using electronic structure methods are still not feasible for many systems of interest. As a result, empirical methods such as force fields (FF) have become an established…

Chemical Physics · Physics 2022-06-02 Moritz Thürlemann , Lennard Böselt , Sereina Riniker

We explore algorithms to select actions in the causal bandit setting where the learner can choose to intervene on a set of random variables related by a causal graph, and the learner sequentially chooses interventions and observes a sample…

Machine Learning · Computer Science 2023-06-14 Alan Malek , Virginia Aglietti , Silvia Chiappa

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine…

Machine Learning · Computer Science 2025-03-11 Jiawei Liu , Cheng Yang , Zhiyuan Lu , Junze Chen , Yibo Li , Mengmei Zhang , Ting Bai , Yuan Fang , Lichao Sun , Philip S. Yu , Chuan Shi

In the sequential decision making setting, an agent aims to achieve systematic generalization over a large, possibly infinite, set of environments. Such environments are modeled as discrete Markov decision processes with both states and…

Machine Learning · Computer Science 2023-03-31 Mirco Mutti , Riccardo De Santi , Emanuele Rossi , Juan Felipe Calderon , Michael Bronstein , Marcello Restelli

We propose a new modeling approach that is a generalization of generative and discriminative models. The core idea is to use an implicit parameterization of a joint probability distribution by specifying only the conditional distributions.…

Machine Learning · Computer Science 2016-12-06 Dmitrij Schlesinger , Carsten Rother

The use of machine learning (ML) in high-stakes societal decisions has encouraged the consideration of fairness throughout the ML lifecycle. Although data integration is one of the primary steps to generate high quality training data, most…

Machine Learning · Computer Science 2022-04-01 Sainyam Galhotra , Karthikeyan Shanmugam , Prasanna Sattigeri , Kush R. Varshney

A standard assumption for causal inference from observational data is that one has measured a sufficiently rich set of covariates to ensure that within covariate strata, subjects are exchangeable across observed treatment values. Skepticism…

Methodology · Statistics 2020-09-24 Eric J Tchetgen Tchetgen , Andrew Ying , Yifan Cui , Xu Shi , Wang Miao

Causal inference is known to be very challenging when only observational data are available. Randomized experiments are often costly and impractical and in instrumental variable regression the number of instruments has to exceed the number…

Methodology · Statistics 2018-06-19 Dominik Rothenhäusler , Peter Bühlmann , Nicolai Meinshausen

Intervention theories of causality define a relationship as causal if appropriately specified interventions to manipulate a putative cause tend to produce changes in the putative effect. Interventionist causal theories are commonly…

Quantum Physics · Physics 2007-10-08 Kathryn B. Laskey

Learning causal relationships among a set of variables, as encoded by a directed acyclic graph, from observational data is complicated by the presence of unobserved confounders. Instrumental variables (IVs) are a popular remedy for this…

Methodology · Statistics 2025-04-17 Jing Zou , Wei Li , Wei Lin

Learning about cause and effect is arguably the main goal in applied econometrics. In practice, the validity of these causal inferences is contingent on a number of critical assumptions regarding the type of data that has been collected and…

Econometrics · Economics 2023-03-03 Paul Hünermund , Elias Bareinboim

Most approaches in algorithmic fairness constrain machine learning methods so the resulting predictions satisfy one of several intuitive notions of fairness. While this may help private companies comply with non-discrimination laws or avoid…

Machine Learning · Statistics 2018-06-08 Matt J. Kusner , Chris Russell , Joshua R. Loftus , Ricardo Silva

Transforming a causal system from a given initial state to a desired target state is an important task permeating multiple fields including control theory, biology, and materials science. In causal models, such transformations can be…

Methodology · Statistics 2021-10-22 Jiaqi Zhang , Chandler Squires , Caroline Uhler

The Invariant Risk Minimization (IRM) framework aims to learn invariant features from a set of environments for solving the out-of-distribution (OOD) generalization problem. The underlying assumption is that the causal components of the…

Machine Learning · Computer Science 2021-12-28 Moulik Choraria , Ibtihal Ferwana , Ankur Mani , Lav R. Varshney

This paper makes a first step towards a logic of learning from experiments. For this, we investigate formal frameworks for modeling the interaction of causal and (qualitative) epistemic reasoning. Crucial for our approach is the idea that…

Artificial Intelligence · Computer Science 2021-12-02 Fausto Barbero , Katrin Schulz , Fernando R. Velázquez-Quesada , Kaibo Xie

This work develops a flexible inferential framework for nonparametric causal inference in time-to-event settings, based on stochastic interventions defined through multiplicative scaling of the intensity governing an intermediate event…

Methodology · Statistics 2026-02-04 Helene Charlotte Wiese Rytgaard , Mark van der Laan

Causal diagrams based on do intervention are useful tools to formalize, process and understand causal relationship among variables. However, the do intervention has controversial interpretation of causal questions for non-manipulable…

Artificial Intelligence · Computer Science 2020-06-03 Gong Heyang , Zhu Ke

The ability of an agent to do well in new environments is a critical aspect of intelligence. In machine learning, this ability is known as $\textit{strong}$ or $\textit{out-of-distribution}$ generalization. However, merely considering…

Machine Learning · Computer Science 2024-02-09 Siyuan Guo , Jonas Wildberger , Bernhard Schölkopf

Causal inference with observational data critically relies on untestable and extra-statistical assumptions that have (sometimes) testable implications. Well-known sets of assumptions that are sufficient to justify the causal interpretation…

Methodology · Statistics 2024-02-20 Pablo Geraldo Bastías

Factorization Machine (FM) is a widely used supervised learning approach by effectively modeling of feature interactions. Despite the successful application of FM and its many deep learning variants, treating every feature interaction…

Machine Learning · Computer Science 2019-02-28 Fuxing Hong , Dongbo Huang , Ge Chen