activity
20232026
most citedGenetic algorithms are strong baselines for molecule generation

12 citations · 18 across the 9 of their papers we have counts for

collaborators

25 papers

cs.LG2026

PerturbPFN: Probing the Limits of Synthetic Priors in Drug Perturbation Modelling

Yuche Gao, José Miguel Hernández-Lobato, Siyuan Guo

Predicting cellular responses to unseen chemical perturbations is challenging due to unknown targets and mechanisms, high-dimensional expression responses, and limited experimental…

cs.LG2026

Few-Step Boltzmann Generators via Scalable Likelihood Flow Maps

RuiKang OuYang, Hanlin Yu, Xinyue Ai +7

Recent progress in flow-based generative modeling has led to models that output high-quality samples while using only a small number of function evaluations. However, at present, t…

cs.LG2026

Towards Diverse Scientific Hypothesis Search with Large Language Models

Haorui Wang, Parshin Shojaee, Kazem Meidani +7

Large language models (LLMs) are on the rise for accelerating scientific discovery, most recently in advanced tasks such as generating valid scientific hypotheses. Yet in many disc…

stat.ML2026

Free energy Estimation on Any State Space

Jiajun He, Zijing Ou, Francisco Vargas +4

Free energy estimation is a fundamental yet challenging problem, from physics to statistics. Classical approaches rely on thermodynamic transformations, ranging from direct estimat…

cs.LG2024

On conditional diffusion models for PDE simulations

Aliaksandra Shysheya, Cristiana Diaconu, Federico Bergamin +4

Modelling partial differential equations (PDEs) is of crucial importance in science and engineering, and it includes tasks ranging from forecasting to inverse problems, such as dat…

cs.IT2024

Getting Free Bits Back from Rotational Symmetries in LLMs

Jiajun He, Gergely Flamich, José Miguel Hernández-Lobato

Current methods for compressing neural network weights, such as decomposition, pruning, quantization, and channel simulation, often overlook the inherent symmetries within these ne…