AIRI, Skolkovo Institute of Science and Technology
Abstract:Diffusion Language Models (DLMs) have recently achieved strong results in text generation. However, their multi-step sampling leads to slow inference, limiting practical use. To address this, we extend Inverse Distillation, a technique originally developed to accelerate continuous diffusion models, to the discrete setting. Nonetheless, this extension introduces both theoretical and practical challenges. From a theoretical perspective, the inverse distillation objective lacks uniqueness guarantees, which may lead to suboptimal solutions. From a practical standpoint, backpropagation in the discrete space is non-trivial and often unstable. To overcome these challenges, we first provide a theoretical result demonstrating that our inverse formulation admits a unique solution, thereby ensuring valid optimization. We then introduce gradient-stable relaxations to support effective training. As a result, experiments on multiple DLMs show that our method, Inverse-distilled Diffusion Language Models (IDLM), reduces the number of inference steps by 4x-64x, while preserving the teacher model's entropy and generative perplexity.
Abstract:Sparse Autoencoders (SAEs) have emerged as a promising tool for interpreting neural networks by decomposing their activations into sparse sets of human-interpretable features. Recent work has introduced multiple SAE variants and successfully scaled them to frontier models. Despite much excitement, a growing number of negative results in downstream tasks casts doubt on whether SAEs recover meaningful features. To directly investigate this, we perform two complementary evaluations. On a synthetic setup with known ground-truth features, we demonstrate that SAEs recover only $9\%$ of true features despite achieving $71\%$ explained variance, showing that they fail at their core task even when reconstruction is strong. To evaluate SAEs on real activations, we introduce three baselines that constrain SAE feature directions or their activation patterns to random values. Through extensive experiments across multiple SAE architectures, we show that our baselines match fully-trained SAEs in interpretability (0.87 vs 0.90), sparse probing (0.69 vs 0.72), and causal editing (0.73 vs 0.72). Together, these results suggest that SAEs in their current state do not reliably decompose models' internal mechanisms.
Abstract:Recent advances in LLM-guided evolutionary computation, particularly AlphaEvolve, have demonstrated remarkable success in discovering novel mathematical constructions and solving challenging optimization problems. In this article, we present ImprovEvolve, a simple yet effective technique for enhancing LLM-based evolutionary approaches such as AlphaEvolve. Given an optimization problem, the standard approach is to evolve program code that, when executed, produces a solution close to the optimum. We propose an alternative program parameterization that maintains the ability to construct optimal solutions while reducing the cognitive load on the LLM. Specifically, we evolve a program (implementing, e.g., a Python class with a prescribed interface) that provides the following functionality: (1) propose a valid initial solution, (2) improve any given solution in terms of fitness, and (3) perturb a solution with a specified intensity. The optimum can then be approached by iteratively applying improve() and perturb() with a scheduled intensity. We evaluate ImprovEvolve on challenging problems from the AlphaEvolve paper: hexagon packing in a hexagon and the second autocorrelation inequality. For hexagon packing, the evolved program achieves new state-of-the-art results for 11, 12, 15, and 16 hexagons; a lightly human-edited variant further improves results for 14, 17, and 23 hexagons. For the second autocorrelation inequality, the human-edited program achieves a new state-of-the-art lower bound of 0.96258, improving upon AlphaEvolve's 0.96102.
Abstract:Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as an indispensable paradigm for enhancing reasoning in Large Language Models (LLMs). However, standard policy optimization methods, such as Group Relative Policy Optimization (GRPO), often converge to low-entropy policies, leading to severe mode collapse and limited output diversity. We analyze this issue from the perspective of sampling probability dynamics, identifying that the standard objective disproportionately reinforces the highest-likelihood paths, thereby suppressing valid alternative reasoning chains. To address this, we propose a novel Advantage Re-weighting Mechanism (ARM) designed to equilibrate the confidence levels across all correct responses. By incorporating Prompt Perplexity and Answer Confidence into the advantage estimation, our method dynamically reshapes the reward signal to attenuate the gradient updates of over-confident reasoning paths, while redistributing probability mass toward under-explored correct solutions. Empirical results demonstrate that our approach significantly enhances generative diversity and response entropy while maintaining competitive accuracy, effectively achieving a superior trade-off between exploration and exploitation in reasoning tasks. Empirical results on Qwen2.5 and DeepSeek models across mathematical and coding benchmarks show that ProGRPO significantly mitigates entropy collapse. Specifically, on Qwen2.5-7B, our method outperforms GRPO by 5.7% in Pass@1 and, notably, by 13.9% in Pass@32, highlighting its superior capability in generating diverse correct reasoning paths.
Abstract:The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce a novel framework that overcomes this limitation by exploiting the low-rank structure of potential energy surfaces through Tensor Train (TT) decomposition. Our approach combines two complementary TT-based strategies: the algebraic TTOpt method, which utilizes maximum volume sampling, and the probabilistic PROTES method, which employs generative sampling. A key innovation is the development of physically-constrained encoding schemes that incorporate molecular constraints directly into the discretization process. We demonstrate the efficacy of our method by identifying global minima of Lennard-Jones clusters containing up to 45 atoms. Furthermore, we establish its practical applicability to real-world systems by optimizing 20-atom carbon clusters using a machine-learned Moment Tensor Potential, achieving geometries consistent with quantum-accurate simulations. This work establishes TT-decomposition as a powerful tool for molecular structure prediction and provides a general framework adaptable to a wide range of high-dimensional optimization problems in computational material science.
Abstract:The conceptual design phase in architecture and urban planning, particularly building massing, is complex and heavily reliant on designer intuition and manual effort. To address this, we propose an automated framework for generating building massing based on functional requirements and site context. A primary obstacle to such data-driven methods has been the lack of suitable datasets. Consequently, we introduce the CoMa-20K dataset, a comprehensive collection that includes detailed massing geometries, associated economical and programmatic data, and visual representations of the development site within its existing urban context. We benchmark this dataset by formulating massing generation as a conditional task for Vision-Language Models (VLMs), evaluating both fine-tuned and large zero-shot models. Our experiments reveal the inherent complexity of the task while demonstrating the potential of VLMs to produce context-sensitive massing options. The dataset and analysis establish a foundational benchmark and highlight significant opportunities for future research in data-driven architectural design.
Abstract:In this article, we explore the use of various matrix norms for optimizing functions of weight matrices, a crucial problem in training large language models. Moving beyond the spectral norm underlying the Muon update, we leverage duals of the Ky Fan $k$-norms to introduce a family of Muon-like algorithms we name Fanions, which are closely related to Dion. By working with duals of convex combinations of the Ky Fan $k$-norms with either the Frobenius norm or the $l_\infty$ norm, we construct the families of F-Fanions and S-Fanions, respectively. Their most prominent members are F-Muon and S-Muon. We complement our theoretical analysis with an extensive empirical study of these algorithms across a wide range of tasks and settings, demonstrating that F-Muon and S-Muon consistently match Muon's performance, while outperforming vanilla Muon on a synthetic linear least squares problem.

Abstract:We introduce a novel Mutual Information (MI) estimator that fundamentally reframes the discriminative approach. Instead of training a classifier to discriminate between joint and marginal distributions, we learn a normalizing flow that transforms one into the other. This technique produces a computationally efficient and precise MI estimate that scales well to high dimensions and across a wide range of ground-truth MI values.
Abstract:While Retrieval-Augmented Generation (RAG) methods commonly draw information from unstructured documents, the emerging paradigm of GraphRAG aims to leverage structured data such as knowledge graphs. Most existing GraphRAG efforts focus on Resource Description Framework (RDF) knowledge graphs, relying on triple representations and SPARQL queries. However, the potential of Cypher and Labeled Property Graph (LPG) databases to serve as scalable and effective reasoning engines within GraphRAG pipelines remains underexplored in current research literature. To fill this gap, we propose Multi-Agent GraphRAG, a modular LLM agentic system for text-to-Cypher query generation serving as a natural language interface to LPG-based graph data. Our proof-of-concept system features an LLM-based workflow for automated Cypher queries generation and execution, using Memgraph as the graph database backend. Iterative content-aware correction and normalization, reinforced by an aggregated feedback loop, ensures both semantic and syntactic refinement of generated queries. We evaluate our system on the CypherBench graph dataset covering several general domains with diverse types of queries. In addition, we demonstrate performance of the proposed workflow on a property graph derived from the IFC (Industry Foundation Classes) data, representing a digital twin of a building. This highlights how such an approach can bridge AI with real-world applications at scale, enabling industrial digital automation use cases.
Abstract:Activation steering is a promising technique for controlling LLM behavior by adding semantically meaningful vectors directly into a model's hidden states during inference. It is often framed as a precise, interpretable, and potentially safer alternative to fine-tuning. We demonstrate the opposite: steering systematically breaks model alignment safeguards, making it comply with harmful requests. Through extensive experiments on different model families, we show that even steering in a random direction can increase the probability of harmful compliance from 0% to 2-27%. Alarmingly, steering benign features from a sparse autoencoder (SAE), a common source of interpretable directions, increases these rates by a further 2-4%. Finally, we show that combining 20 randomly sampled vectors that jailbreak a single prompt creates a universal attack, significantly increasing harmful compliance on unseen requests. These results challenge the paradigm of safety through interpretability, showing that precise control over model internals does not guarantee precise control over model behavior.