Bang Liu
Publications
Sparsity-Aware Evolution for Model Merging
We propose a sparsity-aware evolutionary (SAE) framework for model merging that involves iterative pruning-merging cycles to act as a novel mutation operator. We incorporate the sparsity constraints into the score function, which steers the evolutionary process to favor more sparse models, in addition to other conventional performance scores. Interestingly, the by-product of \textit{competition} for sparsity introduces an extra local \textit{attraction} and interplay into the evolutionary process: if one competitor has more zero elements, the other competitor's non-zero elements will occupy those positions, even though the less sparse competitor loses to the more sparse competitor in other positions. The proposed pipeline is evaluated on a variety of large-scale LLM benchmarks. Experiments demonstrate that our approach can improve model merging reliability across multiple benchmarks, and is easy to incorporate due to its simplicity and being orthogonal to most existing approaches.
Towards Agentic Intelligence for Materials Science
The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.
Phase Transition for Budgeted Multi-Agent Synergy
Multi-agent systems can improve reliability, yet under a fixed inference budget they often help, saturate, or even collapse. We develop a minimal and calibratable theory that predicts these regimes from three binding constraints of modern agent stacks: finite context windows, lossy inter-agent communication, and shared failures among similar agents. Each leaf agent is summarized by a compute-performance scaling exponent $β$; communication is captured by a message-length fidelity curve $γ(m)$; dependence is captured by an effective shared-error correlation $ρ$; and a context window $W$ imposes hard fan-in limits that make hierarchy necessary. For binary success/failure tasks with majority aggregation, we prove a sharp phase transition for deep $b$-ary trees with correlated inputs and lossy communication: a single scalar $α_ρ$ (combining $γ(m)$, $ρ$, and fan-in $b$) determines whether weak signal is amplified to a nontrivial fixed point or washed out to chance. In the amplifying regime, we derive an organization exponent $s$ and show that budgeted synergy, i.e., outperforming the best single agent under the same total budget, occurs exactly when $s>β$, yielding closed-form compute allocation rules and explicit budget thresholds. We further characterize saturation via a mixing depth and provide a conservative clipped predictor that remains accurate across growth and saturation. A continuous-performance warm-up gives closed-form risks for star, chain, and tree organizations, making correlation- and communication-induced floors explicit and exposing the core design trade-offs in a smooth setting. Finally, we validate the predicted phase boundaries in controlled synthetic simulations and show how the same mechanisms explain the dominant bottlenecks reported in recent large-scale matched-budget studies of LLM agent-system scaling.
Phase Transition for Budgeted Multi-Agent Synergy
Multi-agent systems can improve reliability, yet under a fixed inference budget they often help, saturate, or even collapse. We develop a minimal and calibratable theory that predicts these regimes from three binding constraints of modern agent stacks: finite context windows, lossy inter-agent communication, and shared failures among similar agents. Each leaf agent is summarized by a compute-performance scaling exponent $β$; communication is captured by a message-length fidelity curve $γ(m)$; dependence is captured by an effective shared-error correlation $ρ$; and a context window $W$ imposes hard fan-in limits that make hierarchy necessary. For binary success/failure tasks with majority aggregation, we prove a sharp phase transition for deep $b$-ary trees with correlated inputs and lossy communication: a single scalar $α_ρ$ (combining $γ(m)$, $ρ$, and fan-in $b$) determines whether weak signal is amplified to a nontrivial fixed point or washed out to chance. In the amplifying regime, we derive an organization exponent $s$ and show that budgeted synergy, i.e., outperforming the best single agent under the same total budget, occurs exactly when $s>β$, yielding closed-form compute allocation rules and explicit budget thresholds. We further characterize saturation via a mixing depth and provide a conservative clipped predictor that remains accurate across growth and saturation. A continuous-performance warm-up gives closed-form risks for star, chain, and tree organizations, making correlation- and communication-induced floors explicit and exposing the core design trade-offs in a smooth setting. Finally, we validate the predicted phase boundaries in controlled synthetic simulations and show how the same mechanisms explain the dominant bottlenecks reported in recent large-scale matched-budget studies of LLM agent-system scaling.