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Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

机器学习 · 计算机科学 2022-05-31 Shengchao Liu , Hanchen Wang , Weiyang Liu , Joan Lasenby , Hongyu Guo , Jian Tang

We propose a multi-step training method for designing generalized linear classifiers. First, an initial multi-class linear classifier is found through regression. Then validation error is minimized by pruning of unnecessary inputs.…

机器学习 · 计算机科学 2023-12-15 Kanishka Tyagi , Chinmay Rane , Michael Manry

Associative learning--forming links between co-occurring items--is fundamental to human cognition, reshaping internal representations in complex ways. Testing hypotheses on how representational changes occur in biological systems is…

机器学习 · 计算机科学 2025-10-27 Camila Kolling , Vy Ai Vo , Mariya Toneva

Training Large Language Models (LLMs) typically involves a two-stage pipeline at the output layer: hidden states are projected into vocabulary logits via a linear transformation (lm_head), followed by cross-entropy loss computation against…

机器学习 · 计算机科学 2025-11-25 Jianbing Dong , Jianbin Chang

Adsorption energy is a reactivity descriptor that must be accurately predicted for effective machine learning (ML) application in catalyst screening. This process involves determining the lowest energy across various adsorption…

计算工程、金融与科学 · 计算机科学 2024-10-15 Janghoon Ock , Srivathsan Badrinarayanan , Rishikesh Magar , Akshay Antony , Amir Barati Farimani

Echoing recent calls to counter reliability and robustness concerns in machine learning via multiverse analysis, we present PRESTO, a principled framework for mapping the multiverse of machine-learning models that rely on latent…

机器学习 · 计算机科学 2024-06-04 Jeremy Wayland , Corinna Coupette , Bastian Rieck

Large Language Models (LLMs) excel at extracting common patterns from large-scale corpora, yet they struggle with rare, low-resource, or previously unseen scenarios-such as niche hardware deployment issues or irregular IoT device…

计算与语言 · 计算机科学 2025-12-23 Hong Su

Reinforcement learning (RL) post-training is a critical stage in modern language model development, playing a key role in improving alignment and reasoning ability. However, several phenomena remain poorly understood, including the…

机器学习 · 计算机科学 2026-01-09 Akiyoshi Tomihari

Phase transitions have been proposed as the origin of emergent abilities in large language models (LLMs), where new capabilities appear abruptly once models surpass critical thresholds of scale. Prior work, such as that of Wei et al.,…

计算与语言 · 计算机科学 2025-11-18 Noah Hong , Tao Hong

Language models trained on natural text learn to represent numbers using periodic features with dominant periods at $T=2, 5, 10$. In this paper, we identify a two-tiered hierarchy of these features: while Transformers, Linear RNNs, LSTMs,…

计算与语言 · 计算机科学 2026-04-23 Deqing Fu , Tianyi Zhou , Mikhail Belkin , Vatsal Sharan , Robin Jia

Large language models (LLMs) achieve remarkable performance through ever-increasing parameter counts, but scaling incurs steep computational costs. To better understand LLM scaling, we study representational differences between LLMs and…

Recent work has identified a counterintuitive phenomenon termed "Hyperfitting", where fine-tuning Large Language Models (LLMs) to near-zero training loss on small datasets surprisingly enhances open-ended generation quality and mitigates…

计算与语言 · 计算机科学 2026-05-22 Meimingwei Li , Yuanhao Ding , Esteban Garces Arias , Christian Heumann

Reinforcement Learning (RL) has shown promise in improving the reasoning abilities of Large Language Models (LLMs). However, the specific challenges of adapting RL to multimodal data and formats remain relatively unexplored. In this work,…

机器学习 · 计算机科学 2025-05-20 Zirun Guo , Minjie Hong , Tao Jin

This study explores how bilingual language models develop complex internal representations. We employ sparse autoencoders to analyze internal representations of bilingual language models with a focus on the effects of training steps,…

计算与语言 · 计算机科学 2025-10-13 Tatsuro Inaba , Go Kamoda , Kentaro Inui , Masaru Isonuma , Yusuke Miyao , Yohei Oseki , Benjamin Heinzerling , Yu Takagi

Although transformer-based models have been dominating the field of deep learning, various studies of their embedding space have shown that they suffer from "representation degeneration problem": embeddings tend to be distributed in a…

机器学习 · 计算机科学 2025-01-13 Sergei Kudriashov , Olesya Karpik , Eduard Klyshinsky

Despite the well-developed cut-edge representation learning for language, most language representation models usually focus on specific levels of linguistic units. This work introduces universal language representation learning, i.e.,…

计算与语言 · 计算机科学 2021-06-01 Yian Li , Hai Zhao

The emergent cross-lingual transfer seen in multilingual pretrained models has sparked significant interest in studying their behavior. However, because these analyses have focused on fully trained multilingual models, little is known about…

计算与语言 · 计算机科学 2022-10-25 Terra Blevins , Hila Gonen , Luke Zettlemoyer

Recently, efficient fine-tuning of large-scale pre-trained models has attracted increasing research interests, where linear probing (LP) as a fundamental module is involved in exploiting the final representations for task-dependent…

计算机视觉与模式识别 · 计算机科学 2023-10-03 Mingze Gao , Qilong Wang , Zhenyi Lin , Pengfei Zhu , Qinghua Hu , Jingbo Zhou

Learned image compression methods have attracted great research interest and exhibited superior rate-distortion performance to the best classical image compression standards of the present. The entropy model plays a key role in learned…

计算机视觉与模式识别 · 计算机科学 2025-05-16 Jingbo Lu , Leheng Zhang , Xingyu Zhou , Mu Li , Wen Li , Shuhang Gu

A language model's ability to reflect on its own reasoning provides a key advantage for solving complex problems. While most recent research has focused on how this ability develops during reinforcement learning, we show that it actually…

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