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20242026
most citedA Deep Generative Model for the Design of Synthesizable Ionizable Lipids

3 citations · 5 across the 26 of their papers we have counts for

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cs.LG2026

Feature Superposition in Neural Networks: From Theory to Practice

Dai Shi, Xiaoyu Li, Andi Han +1

Superposition refers to neural networks representing more features than they have dimensions. It was proposed to explain polysemantic neurons, which respond to several features, an…

cs.LG2026

Wiener Chaos Expansion based Neural Operator for Singular Stochastic Partial Differential Equations

Dai Shi, Luke Thompson, Andi Han +3

In this paper, we explore how our recently developed Wiener Chaos Expansion (WCE)-based neural operator (NO) can be applied to singular stochastic partial differential equations, e…

cs.LG2026

Compression as Adaptation: Implicit Visual Representation with Diffusion Foundation Models

Zongyu Guo, Jiajun He, Zhaoyang Jia +6

Modern visual generative models acquire rich visual knowledge through large-scale training, yet existing visual representations (such as pixels, latents, or tokens) remain external…

cs.LG2026

Richer Bayesian Last Layers with Subsampled NTK Features

Sergio Calvo-Ordoñez, Jonathan Plenk, Richard Bergna +4

Bayesian Last Layers (BLLs) provide a convenient and computationally efficient way to estimate uncertainty in neural networks. However, they underestimate epistemic uncertainty bec…

cs.LG2026

Expanding the Chaos: Neural Operator for Stochastic (Partial) Differential Equations

Dai Shi, Lequan Lin, Andi Han +4

Stochastic differential equations (SDEs) and stochastic partial differential equations (SPDEs) are fundamental for modeling stochastic dynamics across the natural sciences and mode…

cs.LG2025

Warm-Starting Iterative Gaussian Processes for Faster Sequential Inference

Alan Yufei Dong, Jihao Andreas Lin, José Miguel Hernández-Lobato

Efficient Gaussian process (GP) inference is critical for sequential decision-making tasks such as active learning, online prediction, and Bayesian optimization. Iterative approach…

cs.LG2025

CREPE: Controlling Diffusion with Replica Exchange

Jiajun He, Paul Jeha, Peter Potaptchik +5

Inference-time control of diffusion models aims to steer model outputs to satisfy new constraints without retraining. Previous approaches have mostly relied on heuristic guidance o…

cs.LG2025

Aligning Multimodal Representations through an Information Bottleneck

Antonio Almudévar, José Miguel Hernández-Lobato, Sameer Khurana +2

Contrastive losses have been extensively used as a tool for multimodal representation learning. However, it has been empirically observed that their use is not effective to learn a…

cs.LG2025

Scalable Gaussian Processes with Latent Kronecker Structure

Jihao Andreas Lin, Sebastian Ament, Maximilian Balandat +3

Applying Gaussian processes (GPs) to very large datasets remains a challenge due to limited computational scalability. Matrix structures, such as the Kronecker product, can acceler…

cs.LG2025

RNE: plug-and-play diffusion inference-time control and energy-based training

Jiajun He, José Miguel Hernández-Lobato, Yuanqi Du +1

Diffusion models generate data by removing noise gradually, which corresponds to the time-reversal of a noising process. However, access to only the denoising kernels is often insu…

cs.LG2025

Progressive Tempering Sampler with Diffusion

Severi Rissanen, RuiKang OuYang, Jiajun He +4

Recent research has focused on designing neural samplers that amortize the process of sampling from unnormalized densities. However, despite significant advancements, they still fa…

cs.LG2025

There Was Never a Bottleneck in Concept Bottleneck Models

Antonio Almudévar, José Miguel Hernández-Lobato, Alfonso Ortega

Deep learning representations are often difficult to interpret, which can hinder their deployment in sensitive applications. Concept Bottleneck Models (CBMs) have emerged as a prom…

cs.LG2025

Efficient and Unbiased Sampling from Boltzmann Distributions via Variance-Tuned Diffusion Models

Fengzhe Zhang, Laurence I. Midgley, José Miguel Hernández-Lobato

Score-based diffusion models (SBDMs) are powerful amortized samplers for Boltzmann distributions; however, imperfect score estimates bias downstream Monte Carlo estimates. Classica…

cs.LG2025

Nonparametric Heterogeneous Long-term Causal Effect Estimation via Data Combination

Weilin Chen, Ruichu Cai, Junjie Wan +2

Long-term causal inference has drawn increasing attention in many scientific domains. Existing methods mainly focus on estimating average long-term causal effects by combining long…

cs.LG2025

Causal Effect Estimation under Networked Interference without Networked Unconfoundedness Assumption

Weilin Chen, Ruichu Cai, Jie Qiao +2

Estimating causal effects under networked interference from observational data is a crucial yet challenging problem. Most existing methods mainly rely on the networked unconfounded…

cs.LG2025

Long-term Causal Inference via Modeling Sequential Latent Confounding

Weilin Chen, Ruichu Cai, Yuguang Yan +2

Long-term causal inference is an important but challenging problem across various scientific domains. To solve the latent confounding problem in long-term observational studies, ex…

cs.LG2025

DiffRatio: Training One-Step Diffusion Models Without Teacher Supervision

Wenlin Chen, Mingtian Zhang, Jiajun He +4

Score-based distillation methods train one-step diffusion models in two stages: they first train a teacher score model, then distill it into a one-step student model. However, this…

cs.LG2025★ 2 cited

No Trick, No Treat: Pursuits and Challenges Towards Simulation-free Training of Neural Samplers

Jiajun He, Yuanqi Du, Francisco Vargas +5

We consider the sampling problem, where the aim is to draw samples from a distribution whose density is known only up to a normalization constant. Recent breakthroughs in generativ…

cs.LG2024★ 3 cited

A Deep Generative Model for the Design of Synthesizable Ionizable Lipids

Yuxuan Ou, Jingyi Zhao, Austin Tripp +2

Lipid nanoparticles (LNPs) are vital in modern biomedicine, enabling the effective delivery of mRNA for vaccines and therapies by protecting it from rapid degradation. Among the co…

cs.LG2024

Generative Model for Synthesizing Ionizable Lipids: A Monte Carlo Tree Search Approach

Jingyi Zhao, Yuxuan Ou, Austin Tripp +2

Ionizable lipids are essential in developing lipid nanoparticles (LNPs) for effective messenger RNA (mRNA) delivery. While traditional methods for designing new ionizable lipids ar…