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Motivation: Cryo-Electron Tomography (cryo-ET) is a 3D bioimaging tool that visualizes the structural and spatial organization of macromolecules at a near-native state in single cells, which has broad applications in life science. However,…

Proteolysis targeting chimera (PROTAC) is a novel drug modality that facilitates the degradation of a target protein by inducing proximity with an E3 ligase. In this work, we present a new computational framework to model the cooperativity…

With the widespread deployment of large-scale prediction systems in high-stakes domains, e.g., face recognition, criminal justice, etc., disparity in prediction accuracy between different demographic subgroups has called for fundamental…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

Large language models can predict real-valued quantities from heterogeneous inputs such as text, code, and molecular strings, but most training objectives score each decoded floating-point number independently, improving point estimates…

Real-world machine learning deployments are characterized by mismatches between the source (training) and target (test) distributions that may cause performance drops. In this work, we investigate methods for predicting the target domain…

With machine learning being a popular topic in current computational materials science literature, creating representations for compounds has become common place. These representations are rarely compared, as evaluating their performance -…

Temporal credit assignment in reinforcement learning has long been a central challenge. Inspired by the multi-timescale encoding of the dopamine system in neurobiology, recent research has sought to introduce multiple discount factors into…

We investigate the generalisation performance of Distributed Gradient Descent with Implicit Regularisation and Random Features in the homogenous setting where a network of agents are given data sampled independently from the same unknown…

The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alternatives require accurate material property…

We consider the parametric learning problem, where the objective of the learner is determined by a parametric loss function. Employing empirical risk minimization with possibly regularization, the inferred parameter vector will be biased…

Reproducible research in Machine Learning has seen a salutary abundance of progress lately: workflows, transparency, and statistical analysis of validation and test performance. We build on these efforts and take them further. We offer a…

The area under the ROC curve (AUC) is a widely used performance measure in machine learning. Increasingly, however, in several applications, ranging from ranking to biometric screening to medicine, performance is measured not in terms of…

In financial engineering, portfolio optimization has been of consistent interest. Portfolio optimization is a process of modulating asset distributions to maximize expected returns and minimize risks. To obtain the expected returns, deep…

Skill libraries in deployed robotic systems are continually updated through fine-tuning, fresh demonstrations, or domain adaptation, yet existing typed-composition methods (BLADE, SymSkill, Generative Skill Chaining) treat the library as…

The predictive quality of machine learning models is typically measured in terms of their (approximate) expected prediction accuracy or the so-called Area Under the Curve (AUC). Minimizing the reciprocals of these measures are the goals of…

Machine learning-assisted retrosynthesis prediction models have been gaining widespread adoption, though their performances oftentimes degrade significantly when deployed in real-world applications embracing out-of-distribution (OOD)…

Many activity classifications segments data into fixed window size for feature extraction and classification. However, animal behaviors have various durations that do not match the predetermined window size. The dense labeling and dense…

Latest diffusion models have shown promising results in category-level 6D object pose estimation by modeling the conditional pose distribution with depth image input. The existing methods, however, suffer from slow convergence during…

Generalizable protein function prediction is increasingly constrained by the growing mismatch between exponentially expanding sequences of environmental proteins and the comparatively slow accumulation of experimentally verified functional…